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Collection of Frequency Scale Factors

This is a collection of frequency scale factors for quantum chemistry calculation. The sources for the factors are noted as follows:

Method Basis set ZPE H(T)-H(0) S(T) Fundamentals (F) Fund <1000 Fund >1000 Source
AM1 0.9532 10.1021/jp960976r
AM1 0.9540 CCCDBD
AM1 0.9480 0.9230 Truhlar
AMBER 1.0000 CCCDBD
B1B95 3-21G 0.9570 CCCDBD
B1B95 3-21G(d) 0.9550 CCCDBD
B1B95 6-31+G(d,p) 0.9760 0.9838 0.9874 0.9535 10.1021/jp073974n
B1B95 6-31+G(d,p) 0.9570 CCCDBD
B1B95 6-31+G(d,p) 0.9710 0.9460 Truhlar
B1B95 6-311G(d) 0.9590 CCCDBD
B1B95 6-311G(d,p) 0.9600 CCCDBD
B1B95 6-31G 0.9540 CCCDBD
B1B95 6-31G(2df,p) 0.9762 0.9714 0.9767 0.9544 10.1021/jp073974n
B1B95 6-31G(2df,p) 0.9580 CCCDBD
B1B95 6-31G(d) 0.9716 0.9788 0.9816 0.9501 10.1021/jp073974n
B1B95 6-31G(d) 0.9490 CCCDBD
B1B95 6-31G(d,p) 0.9550 CCCDBD
B1B95 aug-cc-pVDZ 0.9580 CCCDBD
B1B95 aug-cc-pVTZ 0.9590 CCCDBD
B1B95 cc-pV(T+d)Z 0.9570 CCCDBD
B1B95 cc-pVDZ 0.9610 CCCDBD
B1B95 cc-pVTZ 0.9570 CCCDBD
B1B95 CEP-31G 0.9580 CCCDBD
B1B95 CEP-31G* 0.9570 CCCDBD
B1B95 MG3S 0.9730 0.9480 Truhlar
B1B95 STO-3G 0.8830 CCCDBD
B1B95 TZVP 0.9570 CCCDBD
B1LYP 6-31+G(d,p) 0.9805 0.9977 1.0011 0.9599 10.1021/jp073974n
B1LYP 6-311+G(2df,p) 0.9840 0.9860 0.9906 0.9639 10.1021/jp073974n
B1LYP 6-311+G(d,p) 0.9838 1.0017 1.0074 0.9640 10.1021/jp073974n
B1LYP 6-31G(2df,p) 0.9802 0.9830 0.9869 0.9603 10.1021/jp073974n
B1LYP 6-31G(d) 0.9760 0.9920 0.9947 0.9561 10.1021/jp073974n
B1LYP MG3S 0.9780 0.9550 Truhlar
B2GP-PLYP pc-0 0.9698 0.9912 0.9656 segmented 1.0210 0.9464 10.1002/jcc.23073
B2GP-PLYP pc-1 0.9669 1.0400 1.0430 segmented 0.9710 0.9457 10.1002/jcc.23073
B2GP-PLYP pc-2 0.9705 1.0420 1.0420 segmented 0.9732 0.9498 10.1002/jcc.23073
B2GP-PLYP pc-3 0.9726 1.0450 1.0460 segmented 0.9712 0.9523 10.1002/jcc.23073
B2GP-PLYP pc-4 0.9722 1.0490 1.0530 segmented 0.9619 0.9526 10.1002/jcc.23073
B2PLYP 6-31+G(d,p) 0.9520 CCCDBD
B2PLYP 6-31G(2df,p) 0.9550 CCCDBD
B2PLYP 6-31G(d) 0.9490 CCCDBD
B2PLYP aug-cc-pVTZ 0.9610 CCCDBD
B2PLYP cc-pVTZ 0.9590 CCCDBD
B2PLYP=FULL 3-21G 0.9520 CCCDBD
B2PLYP=FULL 6-31+G(d,p) 0.9510 CCCDBD
B2PLYP=FULL 6-31G(d) 0.9480 CCCDBD
B2PLYP-D3 cc-pVTZ 0.9830 0.9924 0.9965 0.9610 0.9986 10.1021/acs.jctc.6b00554
B3LYP 3-21G 0.9650 CCCDBD
B3LYP 3-21G(d) 0.9620 CCCDBD
B3LYP 6-31+G(d) 0.9829 1.0053 1.0080 0.9636 10.1021/jp073974n
B3LYP 6-31+G(d,p) 0.9857 1.0062 1.0099 0.9648 10.1021/jp073974n
B3LYP 6-31+G(d,p) 0.9640 CCCDBD
B3LYP 6-311++G(2d,2p) 0.9630 10.1021/acs.jpca.6b12147
B3LYP 6-311++G(2df,2pd) 0.9630 10.1021/acs.jpca.6b12147
B3LYP 6-311++G(3df,3pd) 0.9640 10.1021/acs.jpca.6b12147
B3LYP 6-311++G(3df,3pd) 0.9876 0.9904 0.9950 0.9673 10.1021/jp073974n
B3LYP 6-311++G(d,p) 0.9630 10.1021/acs.jpca.6b12147
B3LYP 6-311+G(2d,p) 0.9898 1.0040 1.0094 0.9692 10.1021/jp073974n
B3LYP 6-311+G(2df,p) 0.9889 0.9938 0.9984 0.9686 10.1021/jp073974n
B3LYP 6-311+G(2df,p) 0.9938 0.9984 0.9686 10.1021/jp073974n
B3LYP 6-311+G(3d,p) 0.9891 0.9991 1.0041 0.9689 10.1021/jp073974n
B3LYP 6-311+G(3df,2p) 0.9877 0.9915 0.9963 0.9682 10.1021/jp073974n
B3LYP 6-311+G(3df,2p) 0.9670 CCCDBD
B3LYP 6-311+G(3df,2pd) 0.9700 CCCDBD
B3LYP 6-311+G(3df,3pd) 0.9876 0.9904 0.9950 0.9672 10.1021/jp073974n
B3LYP 6-311+G(3df,p) 0.9883 0.9919 0.9970 0.9683 10.1021/jp073974n
B3LYP 6-311+G(d) 0.9882 1.0124 1.0174 0.9680 10.1021/jp073974n
B3LYP 6-311+G(d,p) 0.9887 1.0102 1.0161 0.9688 10.1021/jp073974n
B3LYP 6-311G 0.9780 10.1021/acs.jpca.6b12147
B3LYP 6-311G(d) 0.9640 10.1021/acs.jpca.6b12147
B3LYP 6-311G(d) 0.9882 1.0090 1.0123 0.9672 10.1021/jp073974n
B3LYP 6-311G(d) 0.9660 CCCDBD
B3LYP 6-311G(d) 0.9960 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP 6-311G(d) 0.9623 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP 6-311G(d,p) 0.9640 10.1021/acs.jpca.6b12147
B3LYP 6-311G(d,p) 0.9640 10.1021/acs.jpca.6b12147
B3LYP 6-311G(d,p) 0.9888 1.0062 1.0104 0.9682 10.1021/jp073974n
B3LYP 6-311G(d,p) 0.9670 CCCDBD
B3LYP 6-311G(d,p) 0.9670 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP 6-311G(d,p) 0.9619 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP 6-311G(d,p) 0.9729 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP 6-31G 0.9620 CCCDBD
B3LYP 6-31G(2df,2p) 0.9810 0.9550 Truhlar
B3LYP 6-31G(2df,p) 0.9853 0.9909 0.9946 0.9652 10.1021/jp073974n
B3LYP 6-31G(2df,p) 0.9909 0.9946 0.9652 10.1021/jp073974n
B3LYP 6-31G(2df,p) 0.9650 CCCDBD
B3LYP 6-31G(d) 0.9813 1.0004 1.0029 0.9613 10.1021/jp073974n
B3LYP 6-31G(d) 0.9806 0.9989 1.0015 0.9614 10.1021/jp960976r
B3LYP 6-31G(d) 0.9600 CCCDBD
B3LYP 6-31G(d) 0.9770 0.9520 Truhlar
B3LYP 6-31G(d,p) 0.9838 1.0003 1.0033 0.9627 10.1021/jp073974n
B3LYP 6-31G(d,p) 0.9610 CCCDBD
B3LYP aug-cc-CpVQZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP aug-cc-CpVTZ 0.9660 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVDZ 0.9670 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVDZ 0.9670 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVDZ 0.9787 0.9789 0.9486 10.1021/jp048233q
B3LYP aug-cc-pVDZ 0.9947 1.0266 1.0339 0.9713 10.1021/jp073974n
B3LYP aug-cc-pVDZ 0.9700 CCCDBD
B3LYP aug-cc-pVDZ 0.9700 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVDZ 0.9698 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP aug-cc-pVDZ 0.9747 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP aug-cc-pVQZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVQZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVQZ 0.9884 0.9859 0.9673 10.1021/jp048233q
B3LYP aug-cc-pVQZ 0.9881 0.9955 1.0010 0.9685 10.1021/jp073974n
B3LYP aug-cc-pVQZ 0.9690 CCCDBD
B3LYP aug-cc-pVQZ 0.9690 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVQZ 0.9705 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP aug-cc-pVTZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVTZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVTZ 0.9867 0.9867 0.9538 10.1021/jp048233q
B3LYP aug-cc-pVTZ 0.9884 0.9987 1.0043 0.9687 10.1021/jp073974n
B3LYP aug-cc-pVTZ 0.9680 CCCDBD
B3LYP aug-cc-pVTZ 0.9680 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP aug-cc-pVTZ 0.9590 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP aug-cc-pVTZ 0.9676 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP aug-cc-pVTZ 0.9850 0.9590 Truhlar
B3LYP cc-CpVQZ 0.9640 10.1021/acs.jpca.6b12147
B3LYP cc-CpVTZ 0.9660 10.1021/acs.jpca.6b12147
B3LYP cc-pV(T+d)Z 0.9650 CCCDBD
B3LYP cc-pVDZ 0.9700 10.1021/acs.jpca.6b12147
B3LYP cc-pVDZ 0.9700 10.1021/acs.jpca.6b12147
B3LYP cc-pVDZ 0.9689 0.9784 0.9475 10.1021/jp048233q
B3LYP cc-pVDZ 0.9931 1.0061 1.0093 0.9717 10.1021/jp073974n
B3LYP cc-pVDZ 0.9700 CCCDBD
B3LYP cc-pVDZ 0.9700 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP cc-pVDZ 0.9709 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP cc-pVDZ 0.9746 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP cc-pVQZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP cc-pVQZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP cc-pVQZ 0.9854 0.9872 0.9586 10.1021/jp048233q
B3LYP cc-pVQZ 0.9882 0.9946 0.9997 0.9684 10.1021/jp073974n
B3LYP cc-pVQZ 0.9690 CCCDBD
B3LYP cc-pVQZ 0.9690 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP cc-pVQZ 0.9751 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP cc-pVTZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP cc-pVTZ 0.9650 10.1021/acs.jpca.6b12147
B3LYP cc-pVTZ 0.9764 0.9854 0.9576 10.1021/jp048233q
B3LYP cc-pVTZ 0.9878 0.9960 1.0010 0.9682 10.1021/jp073974n
B3LYP cc-pVTZ 0.9650 CCCDBD
B3LYP cc-pVTZ 0.9650 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP cc-pVTZ 0.9691 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP cc-pVTZ+d 0.9886 0.9926 0.9970 0.9681 1.0028 10.1021/acs.jctc.6b00554
B3LYP CEP-121G 0.9750 CCCDBD
B3LYP CEP-121G* 0.9690 CCCDBD
B3LYP CEP-31G 0.9680 CCCDBD
B3LYP CEP-31G* 0.9660 CCCDBD
B3LYP def2-TZVP 0.9850 0.9590 Truhlar
B3LYP LANL2DZ 0.9610 CCCDBD
B3LYP ma-TZVP 0.9860 0.9600 Truhlar
B3LYP MG3S 0.9830 0.9600 Truhlar
B3LYP pc-0 0.9870 0.9687 0.9438 segmented 1.0360 0.9625 10.1002/jcc.23073
B3LYP pc-1 0.9880 1.0140 1.0150 segmented 0.9808 0.9654 10.1002/jcc.23073
B3LYP pc-2 0.9869 1.0170 1.0150 segmented 0.9833 0.9662 10.1002/jcc.23073
B3LYP pc-3 0.9876 1.0170 1.0150 segmented 0.9844 0.9673 10.1002/jcc.23073
B3LYP pc-4 0.9877 1.0170 1.0150 segmented 0.9842 0.9674 10.1002/jcc.23073
B3LYP Sadlej_pVTZ 0.9720 CCCDBD
B3LYP Sadlej-pVTZ 0.9700 10.1021/acs.jpca.6b12147
B3LYP Sadlej-pVTZ 0.9720 NIST ref by 10.1021/acs.jpca.6b12147
B3LYP Sadlej-pVTZ 0.9726 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3LYP Sadlej-TZP 0.9700 10.1021/acs.jpca.6b12147
B3LYP SDD 0.9610 CCCDBD
B3LYP SPK-ATZP 0.9640 10.1021/acs.jpca.6b12147
B3LYP SPK-ATZP-2012 0.9640 10.1021/acs.jpca.6b12147
B3LYP SPK-TZP 0.9650 10.1021/acs.jpca.6b12147
B3LYP SPK-TZP-2012 0.9640 10.1021/acs.jpca.6b12147
B3LYP STO-3G 0.8920 CCCDBD
B3LYP TZV2P 0.9873 1.0058 1.0104 0.9669 10.1021/jp073974n
B3LYP TZVP 0.9650 CCCDBD
B3LYPultrafine CEP-121G 0.9750 CCCDBD
B3LYPultrafine CEP-121G* 0.9690 CCCDBD
B3LYPultrafine CEP-31G 0.9680 CCCDBD
B3LYPultrafine CEP-31G* 0.9660 CCCDBD
B3LYPultrafine LANL2DZ 0.9610 CCCDBD
B3LYPultrafine SDD 0.9610 CCCDBD
B3P86 6-31+G(d,p) 0.9809 0.9927 0.9974 0.9588 10.1021/jp073974n
B3P86 6-311+G(2df,p) 0.9852 0.9811 0.9867 0.9635 10.1021/jp073974n
B3P86 6-311+G(d,p) 0.9845 0.9963 1.0030 0.9632 10.1021/jp073974n
B3P86 6-31G(2df,p) 0.9814 0.9795 0.9846 0.9600 10.1021/jp073974n
B3P86 6-31G(d) 0.9768 0.9881 0.9919 0.9557 10.1021/jp073974n
B3P86 6-31G(d) 0.9710 0.9460 Truhlar
B3P86 pc-0 0.9801 0.9794 0.9558 segmented 1.0360 0.9560 10.1002/jcc.23073
B3P86 pc-1 0.9819 1.0300 1.0320 segmented 0.9727 0.9593 10.1002/jcc.23073
B3P86 pc-2 0.9834 1.0300 1.0280 segmented 0.9776 0.9616 10.1002/jcc.23073
B3P86 pc-3 0.9844 1.0300 1.0280 segmented 0.9783 0.9628 10.1002/jcc.23073
B3P86 pc-4 0.9845 1.0300 1.0290 segmented 0.9780 0.9629 10.1002/jcc.23073
B3-P86 6-31G(d) 0.9759 0.9864 0.9902 0.9558 10.1021/jp960976r
B3PW91 3-21G 0.9610 CCCDBD
B3PW91 3-21G(d) 0.9590 CCCDBD
B3PW91 6-31+G(d,p) 0.9819 0.9947 0.9994 0.9602 10.1021/jp073974n
B3PW91 6-31+G(d,p) 0.9600 CCCDBD
B3PW91 6-311++G(2d,2p) 0.9580 10.1021/acs.jpca.6b12147
B3PW91 6-311++G(2df,2pd) 0.9580 10.1021/acs.jpca.6b12147
B3PW91 6-311++G(3df,3pd) 0.9590 10.1021/acs.jpca.6b12147
B3PW91 6-311++G(d,p) 0.9590 10.1021/acs.jpca.6b12147
B3PW91 6-311+G(2df,p) 0.9865 0.9830 0.9886 0.9652 10.1021/jp073974n
B3PW91 6-311+G(3df,2p) 0.9570 CCCDBD
B3PW91 6-311+G(d,p) 0.9858 0.9978 1.0040 0.9648 10.1021/jp073974n
B3PW91 6-311G 0.9720 10.1021/acs.jpca.6b12147
B3PW91 6-311G(d) 0.9590 10.1021/acs.jpca.6b12147
B3PW91 6-311G(d) 0.9630 CCCDBD
B3PW91 6-311G(d) 0.9630 NIST ref by 10.1021/acs.jpca.6b12147
B3PW91 6-311G(d,p) 0.9590 10.1021/acs.jpca.6b12147
B3PW91 6-311G(d,p) 0.9590 10.1021/acs.jpca.6b12147
B3PW91 6-311G(d,p) 0.9630 CCCDBD
B3PW91 6-311G(d,p) 0.9630 NIST ref by 10.1021/acs.jpca.6b12147
B3PW91 6-31G 0.9580 CCCDBD
B3PW91 6-31G(2df,p) 0.9825 0.9815 0.9866 0.9615 10.1021/jp073974n
B3PW91 6-31G(2df,p) 0.9610 CCCDBD
B3PW91 6-31G(d) 0.9780 0.9899 0.9937 0.9571 10.1021/jp073974n
B3PW91 6-31G(d) 0.9774 0.9885 0.9920 0.9573 10.1021/jp960976r
B3PW91 6-31G(d) 0.9570 CCCDBD
B3PW91 6-31G(d) 0.9720 0.9470 Truhlar
B3PW91 6-31G(d,p) 0.9580 CCCDBD
B3PW91 aug-cc-CpVQZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-CpVTZ 0.9610 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVDZ 0.9620 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVDZ 0.9620 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVDZ 0.9650 CCCDBD
B3PW91 aug-cc-pVDZ 0.9650 NIST ref by 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVQZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVQZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVTZ 0.9610 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVTZ 0.9610 10.1021/acs.jpca.6b12147
B3PW91 aug-cc-pVTZ 0.9650 CCCDBD
B3PW91 aug-cc-pVTZ 0.9650 NIST ref by 10.1021/acs.jpca.6b12147
B3PW91 cc-CpVQZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 cc-CpVTZ 0.9610 10.1021/acs.jpca.6b12147
B3PW91 cc-pV(T+d)Z 0.9640 CCCDBD
B3PW91 cc-pVDZ 0.9630 10.1021/acs.jpca.6b12147
B3PW91 cc-pVDZ 0.9630 10.1021/acs.jpca.6b12147
B3PW91 cc-pVDZ 0.9650 CCCDBD
B3PW91 cc-pVDZ 0.9650 NIST ref by 10.1021/acs.jpca.6b12147
B3PW91 cc-pVQZ 0.9500 10.1021/acs.jpca.6b12147
B3PW91 cc-pVQZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 cc-pVTZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 cc-pVTZ 0.9600 10.1021/acs.jpca.6b12147
B3PW91 cc-pVTZ 0.9620 CCCDBD
B3PW91 cc-pVTZ 0.9620 NIST ref by 10.1021/acs.jpca.6b12147
B3PW91 CEP-121G 0.9570 CCCDBD
B3PW91 CEP-121G* 0.9570 CCCDBD
B3PW91 CEP-31G 0.9570 CCCDBD
B3PW91 CEP-31G* 0.9570 CCCDBD
B3PW91 LANL2DZ 0.9570 CCCDBD
B3PW91 pc-0 0.9835 0.9766 0.9531 segmented 1.0350 0.9580 10.1002/jcc.23073
B3PW91 pc-1 0.9832 1.0280 1.0290 segmented 0.9739 0.9606 10.1002/jcc.23073
B3PW91 pc-2 0.9851 1.0260 1.0250 segmented 0.9795 0.9634 10.1002/jcc.23073
B3PW91 pc-3 0.9861 1.0260 1.0250 segmented 0.9805 0.9646 10.1002/jcc.23073
B3PW91 pc-4 0.9861 1.0260 1.0250 segmented 0.9803 0.9647 10.1002/jcc.23073
B3PW91 Sadlej-pVTZ 0.9630 10.1021/acs.jpca.6b12147
B3PW91 Sadlej-pVTZ 0.9674 Ref of 10.1021/acs.jpca.6b12147 Table-2
B3PW91 Sadlej-TZP 0.9630 10.1021/acs.jpca.6b12147
B3PW91 SDD 0.9570 CCCDBD
B3PW91 SPK-ATZP 0.9600 10.1021/acs.jpca.6b12147
B3PW91 SPK-ATZP-2012 0.9600 10.1021/acs.jpca.6b12147
B3PW91 SPK-TZP 0.9600 10.1021/acs.jpca.6b12147
B3PW91 SPK-TZP-2012 0.9600 10.1021/acs.jpca.6b12147
B3PW91 STO-3G 0.8850 CCCDBD
B971 6-31+G(d,p) 0.9859 1.0037 1.0074 0.9644 10.1021/jp073974n
B971 6-311+G(2df,p) 0.9899 0.9922 0.9968 0.9685 10.1021/jp073974n
B971 6-311+G(d,p) 0.9893 1.0072 1.0134 0.9684 10.1021/jp073974n
B971 6-31G(2df,p) 0.9859 0.9899 0.9939 0.9651 10.1021/jp073974n
B971 6-31G(d) 0.9817 0.9989 1.0017 0.9609 10.1021/jp073974n
B972 6-31+G(d,p) 0.9760 0.9895 0.9943 0.9543 10.1021/jp073974n
B972 6-311+G(2df,p) 0.9809 0.9773 0.9827 0.9596 10.1021/jp073974n
B972 6-311+G(d,p) 0.9799 0.9922 0.9983 0.9587 10.1021/jp073974n
B972 6-31G(2df,p) 0.9768 0.9763 0.9810 0.9558 10.1021/jp073974n
B972 6-31G(d) 0.9719 0.9847 0.9883 0.9512 10.1021/jp073974n
B97-3 ma-TZVP 0.9750 0.9500 Truhlar
B97-3 MG3S 0.9720 0.9470 Truhlar
B97-D pc-0 1.0230 0.9114 0.8848 segmented 1.0720 0.9876 10.1002/jcc.23073
B97-D pc-1 1.0120 0.9490 0.9463 segmented 1.0200 0.9904 10.1002/jcc.23073
B97-D pc-2 1.0110 0.9528 0.9481 segmented 1.0200 0.9879 10.1002/jcc.23073
B97-D pc-3 1.0110 0.9536 0.9492 segmented 1.0210 0.9923 10.1002/jcc.23073
B97-D pc-4 1.0120 0.9427 0.9090 segmented 1.0550 0.9913 10.1002/jcc.23073
B98 6-31+G(d,p) 0.9850 1.0016 1.0055 0.9635 10.1021/jp073974n
B98 6-311+G(2df,p) 0.9886 0.9899 0.9947 0.9675 10.1021/jp073974n
B98 6-311+G(d,p) 0.9884 1.0046 1.0106 0.9676 10.1021/jp073974n
B98 6-31G(2df,p) 0.9849 0.9879 0.9921 0.9642 10.1021/jp073974n
B98 6-31G(d) 0.9809 0.9967 0.9997 0.9602 10.1021/jp073974n
B98 def2-TZVP 0.9840 0.9580 Truhlar
B98 ma-TZVP 0.9850 0.9590 Truhlar
B98 MG3S 0.9820 0.9560 Truhlar
BB1K 6-31+G(d,p) 0.9587 0.9551 0.9599 0.9359 10.1021/jp073974n
BB1K 6-31+G(d,p) 0.9540 0.9290 Truhlar
BB1K 6-31G(2df,p) 0.9595 10.1021/jp073974n
BB1K 6-31G(d) 0.9539 0.9503 0.9545 0.9322 10.1021/jp073974n
BB1K MG3S 0.9570 0.9320 Truhlar
BB95 6-31+G(d,p) 1.0162 1.0602 1.0644 0.9944 10.1021/jp073974n
BB95 6-31+G(d,p) 1.0110 0.9850 Truhlar
BB95 6-31G(2df,p) 1.0152 1.0413 1.0438 0.9943 10.1021/jp073974n
BB95 6-31G(d) 1.0129 1.0552 1.0577 0.9919 10.1021/jp073974n
BB95 MG3S 1.0120 0.9860 Truhlar
BH&HLYP pc-0 0.9511 1.0380 1.0130 segmented 0.9950 0.9289 10.1002/jcc.23073
BH&HLYP pc-1 0.9510 1.1060 1.1100 segmented 0.9352 0.9311 10.1002/jcc.23073
BH&HLYP pc-2 0.9526 1.1070 1.1080 segmented 0.9374 0.9342 10.1002/jcc.23073
BH&HLYP pc-3 0.9536 1.1080 1.1090 segmented 0.9374 0.9355 10.1002/jcc.23073
BH&HLYP pc-4 0.9537 1.1070 1.1090 segmented 0.9379 0.9355 10.1002/jcc.23073
BHandH 6-31+G(d,p) 0.9562 0.9335 0.9391 0.9320 10.1021/jp073974n
BHandH 6-311+G(2df,p) 0.9620 0.9247 0.9310 0.9376 10.1021/jp073974n
BHandH 6-311+G(d,p) 0.9607 0.9352 0.9412 0.9368 10.1021/jp073974n
BHandH 6-31G(2df,p) 0.9568 0.9234 0.9291 0.9330 10.1021/jp073974n
BHandH 6-31G(d) 0.9500 0.9276 0.9322 0.9270 10.1021/jp073974n
BHandHLYP 6-31+G(d,p) 0.9498 0.9453 0.9510 0.9288 10.1021/jp073974n
BHandHLYP 6-311+G(2df,p) 0.9547 0.9361 0.9425 0.9339 10.1021/jp073974n
BHandHLYP 6-311+G(d,p) 0.9540 0.9478 0.9541 0.9335 10.1021/jp073974n
BHandHLYP 6-31G(2df,p) 0.9506 0.9341 0.9399 0.9301 10.1021/jp073974n
BHandHLYP 6-31G(d) 0.9446 0.9400 0.9449 0.9244 10.1021/jp073974n
BLYP 3-21G 0.9950 CCCDBD
BLYP 3-21G(d) 0.9940 CCCDBD
BLYP 6-31+G(d,p) 1.0169 1.0703 1.0749 0.9969 10.1021/jp073974n
BLYP 6-31+G(d,p) 0.9950 CCCDBD
BLYP 6-311+G(2df,p) 1.0186 1.0538 1.0571 0.9994 10.1021/jp073974n
BLYP 6-311+G(3df,2p) 0.9950 CCCDBD
BLYP 6-311+G(d,p) 1.0189 1.0766 1.0870 1.0001 10.1021/jp073974n
BLYP 6-311G(d) 0.9980 CCCDBD
BLYP 6-311G(d,p) 0.9960 CCCDBD
BLYP 6-311G(df,p) 1.0130 0.9870 Truhlar
BLYP 6-31G 0.9920 CCCDBD
BLYP 6-31G(2df,p) 1.0158 1.0504 1.0527 0.9964 10.1021/jp073974n
BLYP 6-31G(2df,p) 0.9950 CCCDBD
BLYP 6-31G(d) 1.0135 1.0648 1.0683 0.9940 10.1021/jp073974n
BLYP 6-31G(d) 0.9920 CCCDBD
BLYP 6-31G(d) 1.0090 0.9830 Truhlar
BLYP 6-31G(d,p) 0.9920 CCCDBD
BLYP aug-cc-pVDZ 0.9980 CCCDBD
BLYP cc-pV(T+d)Z 0.9960 CCCDBD
BLYP cc-pVDZ 1.0020 CCCDBD
BLYP cc-pVTZ 0.9970 CCCDBD
BLYP CEP-121G 0.9950 CCCDBD
BLYP CEP-121G* 0.9950 CCCDBD
BLYP CEP-31G 0.9950 CCCDBD
BLYP CEP-31G* 0.9950 CCCDBD
BLYP LANL2DZ 0.9950 CCCDBD
BLYP MG3S 1.0130 0.9910 Truhlar
BLYP pc-0 1.0180 0.9094 0.8837 segmented 1.0730 0.9929 10.1002/jcc.23073
BLYP pc-1 1.0200 0.9364 0.9320 segmented 1.0280 0.9958 10.1002/jcc.23073
BLYP pc-2 1.0160 0.9394 0.9331 segmented 1.0300 0.9943 10.1002/jcc.23073
BLYP pc-3 1.0170 0.9401 0.9337 segmented 1.0310 0.9954 10.1002/jcc.23073
BLYP pc-4 1.0170 0.9404 0.9341 segmented 1.0310 0.9955 10.1002/jcc.23073
BLYP SDD 0.9950 CCCDBD
BLYP STO-3G 0.9250 CCCDBD
B-LYP 6-311G(df,p) 1.0167 1.0593 1.0641 0.9986 10.1021/jp960976r
B-LYP 6-31G(d) 1.0126 1.0633 1.0670 0.9945 10.1021/jp960976r
BMC-CCSD 0.9850 0.9620 Truhlar
BMK 6-31+G(d) 0.9733 0.9721 0.9772 0.9495 10.1021/jp073974n
BMK 6-31+G(d,p) 0.9773 0.9728 0.9781 0.9533 10.1021/jp073974n
BMK 6-311++G(3df,3pd) 0.9779 0.9613 0.9679 0.9541 10.1021/jp073974n
BMK 6-311+G(2d,p) 0.9788 0.9710 0.9778 0.9554 10.1021/jp073974n
BMK 6-311+G(2df,p) 0.9787 0.9644 0.9709 0.9551 10.1021/jp073974n
BMK 6-311+G(2df,p) 0.9644 0.9709 0.9551 10.1021/jp073974n
BMK 6-311+G(3d,p) 0.9776 0.9667 0.9729 0.9541 10.1021/jp073974n
BMK 6-311+G(3df,2p) 0.9772 0.9619 0.9684 0.9539 10.1021/jp073974n
BMK 6-311+G(3df,3pd) 0.9779 0.9614 0.9679 0.9540 10.1021/jp073974n
BMK 6-311+G(3df,p) 0.9784 0.9623 0.9689 0.9540 10.1021/jp073974n
BMK 6-311+G(d) 0.9773 0.9750 0.9817 0.9539 10.1021/jp073974n
BMK 6-311+G(d,p) 0.9794 0.9740 0.9813 0.9566 10.1021/jp073974n
BMK 6-311+G(d,p) 0.9785 0.9740 0.9813 0.9566 10.1021/jp073974n
BMK 6-311G(d) 0.9767 0.9727 0.9787 0.9531 10.1021/jp073974n
BMK 6-311G(d,p) 0.9788 0.9713 0.9781 0.9560 10.1021/jp073974n
BMK 6-31G(2df,p) 0.9752 0.9610 0.9680 0.9520 10.1021/jp073974n
BMK 6-31G(2df,p) 0.9610 0.9680 0.9520 10.1021/jp073974n
BMK 6-31G(d) 0.9709 0.9679 0.9731 0.9475 10.1021/jp073974n
BMK 6-31G(d,p) 0.9750 0.9682 0.9739 0.9514 10.1021/jp073974n
BMK aug-cc-pVDZ 0.9838 0.9988 1.0121 0.9588 10.1021/jp073974n
BMK aug-cc-pVQZ 0.9777 0.9657 0.9741 0.9537 10.1021/jp073974n
BMK aug-cc-pVTZ 0.9802 0.9698 0.9778 0.9577 10.1021/jp073974n
BMK cc-pVDZ 0.9813 0.9771 0.9826 0.9588 10.1021/jp073974n
BMK cc-pVQZ 0.9770 0.9643 0.9724 0.9537 10.1021/jp073974n
BMK cc-pVTZ 0.9792 0.9675 0.9758 0.9572 10.1021/jp073974n
BMK ma-TZVP 0.9720 0.9470 Truhlar
BMK MG3S 0.9710 0.9450 Truhlar
BMK TZV2P 0.9760 0.9722 0.9798 0.9532 10.1021/jp073974n
BP86 6-31+G(d,p) 1.0155 1.0546 1.0602 0.9939 10.1021/jp073974n
BP86 6-311+G(2df,p) 1.0185 1.0387 1.0430 0.9976 10.1021/jp073974n
BP86 6-311+G(d,p) 1.0183 1.0603 1.0726 0.9978 10.1021/jp073974n
BP86 6-31G(2df,p) 1.0150 1.0368 1.0409 0.9943 10.1021/jp073974n
BP86 6-31G(d) 1.0121 1.0502 1.0544 0.9914 10.1021/jp073974n
BP86 6-31G(d) 1.0070 0.9810 Truhlar
BP86 ma-TZVP 1.0140 0.9880 Truhlar
BP86 pc-0 1.0160 0.9186 0.8949 segmented 1.0710 0.9891 10.1002/jcc.23073
BP86 pc-1 1.0170 0.9493 0.9468 segmented 1.0210 0.9924 10.1002/jcc.23073
BP86 pc-2 1.0170 0.9508 0.9458 segmented 1.0240 0.9932 10.1002/jcc.23073
BP86 pc-3 1.0170 0.9509 0.9458 segmented 1.0250 0.9944 10.1002/jcc.23073
BP86 pc-4 1.0170 0.9511 0.9462 segmented 1.0250 0.9945 10.1002/jcc.23073
B-P86 6-31G(d) 1.0108 1.0478 1.0527 0.9914 10.1021/jp960976r
BPW60 6-311+G(d,p) 0.9340 0.9470 Truhlar
BPW63 MG3S 0.9230 0.9360 Truhlar
BPW91 pc-0 1.0120 0.9221 0.8985 segmented 1.0680 0.9849 10.1002/jcc.23073
BPW91 pc-1 1.0120 0.9563 0.9540 segmented 1.0160 0.9874 10.1002/jcc.23073
BPW91 pc-2 1.0120 0.9559 0.9505 segmented 1.0220 0.9889 10.1002/jcc.23073
BPW91 pc-3 1.0130 0.9558 0.9504 segmented 1.0230 0.9901 10.1002/jcc.23073
BPW91 pc-4 1.0130 0.9560 0.9506 segmented 1.0230 0.9901 10.1002/jcc.23073
CAM-B3LYP 6-311++G(2d,2p) 0.9520 10.1021/acs.jpca.6b12147
CAM-B3LYP 6-311++G(2df,2pd) 0.9520 10.1021/acs.jpca.6b12147
CAM-B3LYP 6-311++G(3df,3pd) 0.9530 10.1021/acs.jpca.6b12147
CAM-B3LYP 6-311++G(d,p) 0.9530 10.1021/acs.jpca.6b12147
CAM-B3LYP 6-311G 0.9650 10.1021/acs.jpca.6b12147
CAM-B3LYP 6-311G(d,p) 0.9530 10.1021/acs.jpca.6b12147
CAM-B3LYP aug-cc-CpVQZ 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP aug-cc-CpVTZ 0.9550 10.1021/acs.jpca.6b12147
CAM-B3LYP aug-cc-pVDZ 0.9560 10.1021/acs.jpca.6b12147
CAM-B3LYP aug-cc-pVQZ 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP aug-cc-pVTZ 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP cc-CpVQZ 0.9530 10.1021/acs.jpca.6b12147
CAM-B3LYP cc-CpVTZ 0.9550 10.1021/acs.jpca.6b12147
CAM-B3LYP cc-pVDZ 0.9580 10.1021/acs.jpca.6b12147
CAM-B3LYP cc-pVQZ 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP cc-pVTZ 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP ma-TZVP 0.9760 0.9510 Truhlar
CAM-B3LYP Sadlej-TZP 0.9590 10.1021/acs.jpca.6b12147
CAM-B3LYP SPK-ATZP 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP SPK-ATZP-2012 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP SPK-TZP 0.9540 10.1021/acs.jpca.6b12147
CAM-B3LYP SPK-TZP-2012 0.9540 10.1021/acs.jpca.6b12147
CCD 3-21G 0.9720 CCCDBD
CCD 3-21G(d) 0.9570 CCCDBD
CCD 6-31+G(d,p) 0.9420 CCCDBD
CCD 6-311+G(3df,2p) 0.9430 CCCDBD
CCD 6-311G(d) 0.9550 CCCDBD
CCD 6-311G(d,p) 0.9550 CCCDBD
CCD 6-31G 0.9600 CCCDBD
CCD 6-31G(2df,p) 0.9470 CCCDBD
CCD 6-31G(d) 0.9470 CCCDBD
CCD 6-31G(d,p) 0.9380 CCCDBD
CCD aug-cc-pVDZ 0.9650 CCCDBD
CCD aug-cc-pVTZ 0.9570 CCCDBD
CCD cc-pVDZ 0.9570 CCCDBD
CCD cc-pVTZ 0.9340 CCCDBD
CCD CEP-121G 0.9430 CCCDBD
CCD CEP-121G* 0.9430 CCCDBD
CCD CEP-31G 0.9430 CCCDBD
CCD CEP-31G* 0.9430 CCCDBD
CCD LANL2DZ 0.9430 CCCDBD
CCD SDD 0.9430 CCCDBD
CCD TZVP 0.9480 CCCDBD
CCSD 3-21G 0.9430 CCCDBD
CCSD 3-21G(d) 0.9430 CCCDBD
CCSD 6-31+G(d,p) 0.9686 1.0043 1.0145 0.9436 10.1021/jp073974n
CCSD 6-31+G(d,p) 0.9340 CCCDBD
CCSD 6-311+G(2df,p) 0.9786 10.1021/jp073974n
CCSD 6-311+G(3df,2p) 0.9430 CCCDBD
CCSD 6-311+G(d,p) 0.9795 0.9918 0.9998 0.9542 10.1021/jp073974n
CCSD 6-311G(d) 0.9540 CCCDBD
CCSD 6-31G 0.9430 CCCDBD
CCSD 6-31G(2df,p) 0.9691 10.1021/jp073974n
CCSD 6-31G(2df,p) 0.9460 CCCDBD
CCSD 6-31G(d) 0.9758 0.9936 1.0009 0.9516 10.1021/jp073974n
CCSD 6-31G(d) 0.9440 CCCDBD
CCSD 6-31G(d,p) 0.9330 CCCDBD
CCSD aug-cc-pVTZ 0.9560 CCCDBD
CCSD cc-pVDZ 0.9470 CCCDBD
CCSD cc-pVTZ 0.9410 CCCDBD
CCSD CEP-121G 0.9430 CCCDBD
CCSD CEP-121G* 0.9430 CCCDBD
CCSD CEP-31G 0.9430 CCCDBD
CCSD CEP-31G* 0.9430 CCCDBD
CCSD jul-cc-pVTZ 0.9730 0.9480 Truhlar
CCSD LANL2DZ 0.9430 CCCDBD
CCSD SDD 0.9430 CCCDBD
CCSD aug-cc-pVDZ 0.9907 10.1021/jp048233q
CCSD aug-cc-pVTZ 0.9790 10.1021/jp048233q
CCSD cc-pVDZ 0.9823 10.1021/jp048233q
CCSD cc-pVQZ 0.9758 10.1021/jp048233q
CCSD cc-pVTZ 0.9773 10.1021/jp048233q
CCSD(T) 3-21G 0.9910 CCCDBD
CCSD(T) 3-21G(d) 0.9430 CCCDBD
CCSD(T) 6-31+G(d,p) 0.9779 1.0391 1.0555 0.9522 10.1021/jp073974n
CCSD(T) 6-31+G(d,p) 0.9600 CCCDBD
CCSD(T) 6-311+G(3df,2p) 0.9870 CCCDBD
CCSD(T) 6-311+G(d,p) 0.9897 1.0244 1.0351 0.9639 10.1021/jp073974n
CCSD(T) 6-311G(d) 0.9630 CCCDBD
CCSD(T) 6-311G(d,p) 0.9650 CCCDBD
CCSD(T) 6-31G 0.9430 CCCDBD
CCSD(T) 6-31G(d) 0.9851 1.0247 1.0376 0.9603 10.1021/jp073974n
CCSD(T) 6-31G(d) 0.9620 CCCDBD
CCSD(T) 6-31G(d,p) 0.9490 CCCDBD
CCSD(T) aug-cc-pVDZ 0.9630 CCCDBD
CCSD(T) aug-cc-pVQZ 0.9750 CCCDBD
CCSD(T) aug-cc-pVTZ 0.9700 CCCDBD
CCSD(T) cc-pCVDZ 0.9710 CCCDBD
CCSD(T) cc-pCVTZ 0.9660 CCCDBD
CCSD(T) cc-pV(T+d)Z 0.9650 CCCDBD
CCSD(T) cc-pVDZ 0.9790 CCCDBD
CCSD(T) cc-pVQZ 0.9700 CCCDBD
CCSD(T) cc-pVTZ 0.9750 CCCDBD
CCSD(T) CEP-121G 0.9430 CCCDBD
CCSD(T) CEP-121G* 0.9430 CCCDBD
CCSD(T) CEP-31G 0.9430 CCCDBD
CCSD(T) CEP-31G* 0.9430 CCCDBD
CCSD(T) jul-cc-pVTZ 0.9840 0.9580 Truhlar
CCSD(T) LANL2DZ 0.9430 CCCDBD
CCSD(T) SDD 0.9430 CCCDBD
CCSD(T) aug-cc-pVDZ 1.0011 10.1021/jp048233q
CCSD(T) aug-cc-pVTZ 0.9900 10.1021/jp048233q
CCSD(T) cc-pVDZ 0.9913 10.1021/jp048233q
CCSD(T) cc-pVQZ 0.9867 10.1021/jp048233q
CCSD(T) cc-pVTZ 0.9878 10.1021/jp048233q
CCSD(T)=FULL 6-31G(d) 0.9710 CCCDBD
CCSD(T)=FULL aug-cc-pVDZ 0.9710 CCCDBD
CCSD(T)=FULL aug-cc-pVQZ 0.9580 CCCDBD
CCSD(T)=FULL aug-cc-pVTZ 0.9640 CCCDBD
CCSD(T)=FULL cc-pCVDZ 0.9690 CCCDBD
CCSD(T)=FULL cc-pCVTZ 0.9660 CCCDBD
CCSD(T)=FULL cc-pV(T+d)Z 0.9590 CCCDBD
CCSD(T)=FULL cc-pVDZ 0.9630 CCCDBD
CCSD(T)=FULL cc-pVQZ 0.9660 CCCDBD
CCSD(T)=FULL cc-pVTZ 0.9580 CCCDBD
CCSD(T)-F12 jul-cc-pVTZ 0.9810 0.9550 Truhlar
CCSD=FULL 6-31G(2df,p) 0.9420 CCCDBD
CCSD=FULL 6-31G(d) 0.9500 CCCDBD
CCSD=FULL aug-cc-pVTZ 0.9510 CCCDBD
CCSD=FULL cc-pVTZ 0.9480 CCCDBD
CCSD-F12 jul-cc-pVTZ 0.9710 0.9460 Truhlar
CID 3-21G 0.9320 CCCDBD
CID 3-21G(d) 0.9310 CCCDBD
CID 6-31+G(d,p) 0.9240 CCCDBD
CID 6-311+G(3df,2p) 0.9240 CCCDBD
CID 6-311G(d) 0.9290 CCCDBD
CID 6-31G 0.9350 CCCDBD
CID 6-31G(d) 0.9240 CCCDBD
CID 6-31G(d,p) 0.9240 CCCDBD
CID cc-pVDZ 0.9240 CCCDBD
CID cc-pVTZ 0.9270 CCCDBD
CID CEP-121G 0.9240 CCCDBD
CID CEP-121G* 0.9240 CCCDBD
CID CEP-31G 0.9240 CCCDBD
CID CEP-31G* 0.9240 CCCDBD
CID LANL2DZ 0.9240 CCCDBD
CID SDD 0.9240 CCCDBD
CISD 3-21G 0.9410 CCCDBD
CISD 3-21G(d) 0.9340 CCCDBD
CISD 6-31+G(d,p) 0.9220 CCCDBD
CISD 6-311+G(3df,2p) 0.9220 CCCDBD
CISD 6-311G(d) 0.9250 CCCDBD
CISD 6-31G 0.9380 CCCDBD
CISD 6-31G(d) 0.9260 CCCDBD
CISD 6-31G(d,p) 0.9180 CCCDBD
CISD cc-pVDZ 0.9220 CCCDBD
CISD cc-pVTZ 0.9300 CCCDBD
CISD CEP-121G 0.9220 CCCDBD
CISD CEP-121G* 0.9220 CCCDBD
CISD CEP-31G 0.9220 CCCDBD
CISD CEP-31G* 0.9220 CCCDBD
CISD LANL2DZ 0.9220 CCCDBD
CISD SDD 0.9220 CCCDBD
DREIDING 0.9360 CCCDBD
DSD-BP86 aug'-cc-pVTZ+d 0.9817 0.9864 0.9912 0.9592 0.9944 10.1021/acs.jctc.6b00554
DSD-PBEP86 aug'-cc-pVTZ+d 0.9830 0.9876 0.9923 0.9605 0.9954 10.1021/acs.jctc.6b00554
DSD-PBEPBE aug'-cc-pVTZ+d 0.9834 0.9899 0.9948 0.9609 0.9979 10.1021/acs.jctc.6b00554
DuT-D3 aug'-cc-pVTZ+d 0.9769 0.9828 0.9871 0.9546 0.9897 10.1021/acs.jctc.6b00554
DuT-D3 cc-pVTZ 0.9756 0.9813 0.9855 0.9532 0.9871 10.1021/acs.jctc.6b00554
DuT-D3 def2-TZVP 0.9766 0.9781 0.9815 0.9541 0.9838 10.1021/acs.jctc.6b00554
DuT-D3 maug-cc-pVTZ 0.9765 0.9831 0.9874 0.9539 0.9899 10.1021/acs.jctc.6b00554
EDF1 6-31+G(d,p) 1.0037 1.0448 1.0503 0.9820 10.1021/jp073974n
EDF1 6-311+G(d,p) 1.0066 1.0486 1.0586 0.9858 10.1021/jp073974n
EDF1 6-31G(d) 1.0006 1.0402 1.0440 0.9798 10.1021/jp073974n
EDF2 6-31+G(d,p) 0.9847 1.0000 1.0037 0.9627 10.1021/jp073974n
EDF2 6-311+G(d,p) 0.9879 1.0069 1.0149 0.9668 10.1021/jp073974n
EDF2 6-31G(d) 0.9805 0.9947 0.9972 0.9595 10.1021/jp073974n
G96-LYP 6-31+G(d,p) 1.0148 1.0642 1.0685 0.9944 10.1021/jp073974n
G96-LYP 6-311+G(2df,p) 1.0166 1.0484 1.0522 0.9970 10.1021/jp073974n
G96-LYP 6-311+G(d,p) 1.0168 1.0698 1.0798 0.9977 10.1021/jp073974n
G96-LYP 6-31G(2df,p) 1.0143 1.0457 1.0492 0.9948 10.1021/jp073974n
G96-LYP 6-31G(d) 1.0121 1.0600 1.0643 0.9923 10.1021/jp073974n
G96LYP80 6-311+G(d,p) 0.9110 0.9240 Truhlar
G96LYP82 MG3S 0.9070 0.9200 Truhlar
GAM def2-TZVP 0.9800 0.9550 Truhlar
GAM ma-TZVP 0.9810 0.9560 Truhlar
HCTH147 6-31+G(d,p) 0.9999 1.0372 1.0420 0.9771 10.1021/jp073974n
HCTH147 6-311+G(2df,p) 1.0037 1.0199 1.0233 0.9820 10.1021/jp073974n
HCTH147 6-311+G(d,p) 1.0028 1.0404 1.0486 0.9812 10.1021/jp073974n
HCTH147 6-31G(2df,p) 0.9998 1.0193 1.0220 0.9781 10.1021/jp073974n
HCTH147 6-31G(d) 0.9964 1.0325 1.0357 0.9748 10.1021/jp073974n
HCTH407 6-31+G(d,p) 0.9950 1.0292 1.0342 0.9728 10.1021/jp073974n
HCTH407 6-311+G(2df,p) 0.9993 1.0124 1.0168 0.9778 10.1021/jp073974n
HCTH407 6-311+G(d,p) 0.9981 1.0322 1.0399 0.9765 10.1021/jp073974n
HCTH407 6-31G(2df,p) 0.9951 1.0118 1.0149 0.9735 10.1021/jp073974n
HCTH407 6-31G(d) 0.9911 1.0240 1.0273 0.9698 10.1021/jp073974n
HCTH93 6-31+G(d,p) 0.9991 1.0357 1.0410 0.9760 10.1021/jp073974n
HCTH93 6-311+G(2df,p) 1.0033 1.0185 1.0224 0.9810 10.1021/jp073974n
HCTH93 6-311+G(d,p) 1.0022 1.0383 1.0466 0.9799 10.1021/jp073974n
HCTH93 6-31G(2df,p) 0.9992 1.0182 1.0214 0.9768 10.1021/jp073974n
HCTH93 6-31G(d) 0.9957 1.0311 1.0347 0.9734 10.1021/jp073974n
HCTH93 pc-0 1.0020 0.9330 0.9108 segmented 1.0540 0.9748 10.1002/jcc.23073
HCTH93 pc-1 1.0000 0.9806 0.9811 segmented 0.9995 0.9752 10.1002/jcc.23073
HCTH93 pc-2 1.0020 0.9788 0.9765 segmented 1.0050 0.9785 10.1002/jcc.23073
HCTH93 pc-3 1.0030 0.9789 0.9765 segmented 1.0070 0.9798 10.1002/jcc.23073
HCTH93 pc-4 1.0030 0.9787 0.9763 segmented 1.0060 0.9798 10.1002/jcc.23073
HF 3-21G 0.9207 0.9444 0.9666 0.9085 10.1021/jp960976r
HF 3-21G 0.9060 CCCDBD
HF 3-21G 0.9190 0.8950 Truhlar
HF 3-21G(d) 0.9030 CCCDBD
HF 6-31+G(d) 0.9154 0.8943 0.9024 0.8970 10.1021/jp073974n
HF 6-31+G(d) 0.9153 0.8945 0.9027 0.8970 10.1021/jp960976r
HF 6-31+G(d) 0.9110 0.8870 Truhlar
HF 6-31+G(d,p) 0.9200 0.8955 0.9035 0.9007 10.1021/jp073974n
HF 6-31+G(d,p) 0.9040 CCCDBD
HF 6-31+G(d,p) 0.9150 0.8910 Truhlar
HF 6-311++G(3df,3pd) 0.9265 0.8864 0.8938 0.9070 10.1021/jp073974n
HF 6-311+G(2d,p) 0.9273 0.8964 0.9044 0.9073 10.1021/jp073974n
HF 6-311+G(2df,p) 0.9268 0.8885 0.8959 0.9073 10.1021/jp073974n
HF 6-311+G(2df,p) 0.8885 0.8959 0.9073 10.1021/jp073974n
HF 6-311+G(3d,p) 0.9268 0.8938 0.9013 0.9070 10.1021/jp073974n
HF 6-311+G(3df,2p) 0.9260 0.8875 0.8949 0.9068 10.1021/jp073974n
HF 6-311+G(3df,2p) 0.9090 CCCDBD
HF 6-311+G(3df,3pd) 0.9265 0.8864 0.8938 0.9070 10.1021/jp073974n
HF 6-311+G(3df,p) 0.9262 0.8878 0.8953 0.9066 10.1021/jp073974n
HF 6-311+G(d) 0.9222 0.8957 0.9030 0.9023 10.1021/jp073974n
HF 6-311+G(d,p) 0.9255 0.8967 0.9041 0.9059 10.1021/jp073974n
HF 6-311G(d) 0.9214 0.8947 0.9018 0.9013 10.1021/jp073974n
HF 6-311G(d) 0.9040 CCCDBD
HF 6-311G(d,p) 0.9247 0.8951 0.9021 0.9051 10.1021/jp073974n
HF 6-311G(d,p) 0.9248 0.8951 0.9021 0.9051 10.1021/jp960976r
HF 6-311G(d,p) 0.9090 CCCDBD
HF 6-311G(d,p) 0.9200 0.8960 Truhlar
HF 6-311G(df,p) 0.9247 0.8908 0.8981 0.9054 10.1021/jp960976r
HF 6-311G(df,p) 0.9200 0.8960 Truhlar
HF 6-31G 0.9030 CCCDBD
HF 6-31G(2df,p) 0.9222 0.8878 0.8949 0.9035 10.1021/jp073974n
HF 6-31G(2df,p) 0.8878 0.8949 0.9035 10.1021/jp073974n
HF 6-31G(2df,p) 0.9060 CCCDBD
HF 6-31G(d) 0.9135 0.8902 0.8978 0.8953 10.1021/jp073974n
HF 6-31G(d) 0.9135 0.8905 0.8978 0.8953 10.1021/jp960976r
HF 6-31G(d) 0.8990 CCCDBD
HF 6-31G(d) 0.9090 0.8850 Truhlar
HF 6-31G(d,p) 0.9181 0.8913 0.8991 0.8992 10.1021/jp073974n
HF 6-31G(d,p) 0.9181 0.8912 0.8990 0.8992 10.1021/jp960976r
HF 6-31G(d,p) 0.9030 CCCDBD
HF 6-31G(d,p) 0.9130 0.8890 Truhlar
HF aug-cc-pVDZ 0.9232 1.1169 1.1254 10.1021/jp048233q
HF aug-cc-pVDZ 0.9298 0.9126 0.9208 0.9082 10.1021/jp073974n
HF aug-cc-pVDZ 0.9110 CCCDBD
HF aug-cc-pVQZ 0.9211 1.1272 1.1352 10.1021/jp048233q
HF aug-cc-pVQZ 0.9264 0.8908 0.8985 0.9073 10.1021/jp073974n
HF aug-cc-pVQZ 0.9090 CCCDBD
HF aug-cc-pVTZ 0.9216 1.1259 1.1342 10.1021/jp048233q
HF aug-cc-pVTZ 0.9269 0.8929 0.9009 0.9076 10.1021/jp073974n
HF aug-cc-pVTZ 0.9100 CCCDBD
HF cc-pCVDZ 0.9160 CCCDBD
HF cc-pCVTZ 0.9130 CCCDBD
HF cc-pV(T+d)Z 0.9100 CCCDBD
HF cc-pVDZ 0.9204 1.1254 1.1370 10.1021/jp048233q
HF cc-pVDZ 0.9258 0.9023 0.9090 0.9052 10.1021/jp073974n
HF cc-pVDZ 0.9080 CCCDBD
HF cc-pVQZ 0.9202 1.1284 1.1370 10.1021/jp048233q
HF cc-pVQZ 0.9263 0.8902 0.8978 0.9072 10.1021/jp073974n
HF cc-pVQZ 0.9080 CCCDBD
HF cc-pVTZ 0.9213 1.1278 1.1363 10.1021/jp048233q
HF cc-pVTZ 0.9265 0.8915 0.8992 0.9072 10.1021/jp073974n
HF cc-pVTZ 0.9100 CCCDBD
HF CEP-121G 0.9130 CCCDBD
HF CEP-121G* 0.9030 CCCDBD
HF CEP-31G 0.9010 CCCDBD
HF CEP-31G* 0.8980 CCCDBD
HF LANL2DZ 0.9000 CCCDBD
HF MG3S 0.9190 0.8950 Truhlar
HF Sadlej_pVTZ 0.9130 CCCDBD
HF SDD 0.9000 CCCDBD
HF STO-3G 0.8170 CCCDBD
HF TZV2P 0.9256 0.8979 0.9054 0.9058 10.1021/jp073974n
HF TZVP 0.9090 CCCDBD
HFLYP MG3S 0.8990 0.8760 Truhlar
HSEh1PBE 3-21G 0.9630 CCCDBD
HSEh1PBE 6-31+G(d,p) 0.9550 CCCDBD
HSEh1PBE 6-311G(d) 0.9600 CCCDBD
HSEh1PBE 6-31G(d) 0.9510 CCCDBD
HSEh1PBE 6-31G(d,p) 0.9540 CCCDBD
HSEh1PBE cc-pVDZ 0.9620 CCCDBD
HSEh1PBE cc-pVTZ 0.9610 CCCDBD
HSEh1PBE ma-TZVP 0.9790 0.9540 Truhlar
LSDA 3-21G 0.9840 CCCDBD
LSDA 3-21G(d) 0.9820 CCCDBD
LSDA 6-31+G(d,p) 0.9840 CCCDBD
LSDA 6-311G(d) 0.9840 CCCDBD
LSDA 6-311G(d,p) 0.9880 CCCDBD
LSDA 6-31G 0.9800 CCCDBD
LSDA 6-31G(2df,p) 0.9840 CCCDBD
LSDA 6-31G(d) 0.9810 CCCDBD
LSDA 6-31G(d,p) 0.9810 CCCDBD
LSDA aug-cc-pVDZ 0.9890 CCCDBD
LSDA aug-cc-pVTZ 1.0110 CCCDBD
LSDA cc-pV(T+d)Z 0.9900 CCCDBD
LSDA cc-pVDZ 0.9890 CCCDBD
LSDA cc-pVTZ 0.9890 CCCDBD
LSDA STO-3G 0.8960 CCCDBD
LSDA TZVP 0.9880 CCCDBD
M05 6-31+G(d,p) 0.9787 0.9761 0.9771 0.9542 10.1021/jp073974n
M05 6-311+G(2df,p) 0.9851 0.9571 0.9548 0.9614 10.1021/jp073974n
M05 6-311+G(d,p) 0.9841 0.9752 0.9757 0.9601 10.1021/jp073974n
M05 6-31G(2df,p) 0.9809 0.9558 0.9555 0.9582 10.1021/jp073974n
M05 6-31G(d) 0.9736 0.9712 0.9715 0.9492 10.1021/jp073974n
M05 aug-cc-pVTZ 0.9780 0.9530 Truhlar
M05 def2-TZVP 0.9780 0.9520 Truhlar
M05 ma-TZVP 0.9790 0.9540 Truhlar
M05 maug-cc-pVTZ 0.9780 0.9530 Truhlar
M05 MG3S 0.9770 0.9510 Truhlar
M05 pc-0 0.9770 0.9983 0.9772 segmented 1.0280 0.9516 10.1002/jcc.23073
M05 pc-1 0.9751 1.0470 1.0560 segmented 0.9563 0.9524 10.1002/jcc.23073
M05 pc-2 0.9771 1.0460 1.0500 segmented 0.9634 0.9545 10.1002/jcc.23073
M05 pc-3 0.9806 1.0420 1.0430 segmented 0.9713 0.9576 10.1002/jcc.23073
M05 pc-4 0.9848 0.9916 0.9916 segmented 1.0600 0.9590 10.1002/jcc.23073
M05-2X 6-31+G(d,p) 0.9631 0.9504 0.9445 0.9419 10.1021/jp073974n
M05-2X 6-31+G(d,p) 0.9610 0.9360 Truhlar
M05-2X 6-311+G(2df,p) 0.9663 0.9297 0.9206 0.9444 10.1021/jp073974n
M05-2X 6-311+G(d,p) 0.9658 0.9467 0.9398 0.9446 10.1021/jp073974n
M05-2X 6-31G(2df,p) 0.9657 0.9321 0.9239 0.9450 10.1021/jp073974n
M05-2X 6-31G(d) 0.9580 0.9470 0.9425 0.9373 10.1021/jp073974n
M05-2X aug-cc-pVTZ 0.9640 0.9390 Truhlar
M05-2X def2-TZVPP 0.9620 0.9380 Truhlar
M05-2X ma-TZVP 0.9650 0.9400 Truhlar
M05-2X maug-cc-pVTZ 0.9640 0.9390 Truhlar
M05-2X MG3S 0.9620 0.9370 Truhlar
M05-2X pc-0 0.9635 1.0060 0.9700 segmented 1.1110 0.9367 10.1002/jcc.23073
M05-2X pc-1 0.9656 1.0470 1.0430 segmented 0.9725 0.9447 10.1002/jcc.23073
M05-2X pc-2 0.9661 1.0560 1.0520 segmented 0.9688 0.9470 10.1002/jcc.23073
M05-2X pc-3 0.9676 1.0510 1.0410 segmented 0.9852 0.9483 10.1002/jcc.23073
M05-2X pc-4 0.9670 1.0360 1.0360 segmented 1.0566 0.9470 10.1002/jcc.23073
M06 6-31+G(d,p) 0.9800 0.9500 Truhlar
M06 6-311++G(2d,2p) 0.9610 10.1021/acs.jpca.6b12147
M06 6-311++G(2df,2pd) 0.9590 10.1021/acs.jpca.6b12147
M06 6-311++G(3df,3pd) 0.9610 10.1021/acs.jpca.6b12147
M06 6-311++G(d,p) 0.9610 10.1021/acs.jpca.6b12147
M06 6-311G 0.9700 10.1021/acs.jpca.6b12147
M06 6-311G(d,p) 0.9600 10.1021/acs.jpca.6b12147
M06 aug-cc-CpVQZ 0.9570 10.1021/acs.jpca.6b12147
M06 aug-cc-CpVTZ 0.9630 10.1021/acs.jpca.6b12147
M06 aug-cc-pVDZ 0.9620 10.1021/acs.jpca.6b12147
M06 aug-cc-pVQZ 0.9570 10.1021/acs.jpca.6b12147
M06 aug-cc-pVTZ 0.9630 10.1021/acs.jpca.6b12147
M06 aug-cc-pVTZ 0.9840 0.9580 Truhlar
M06 cc-CpVQZ 0.9570 10.1021/acs.jpca.6b12147
M06 cc-CpVTZ 0.9630 10.1021/acs.jpca.6b12147
M06 cc-pVDZ 0.9620 10.1021/acs.jpca.6b12147
M06 cc-pVQZ 0.9570 10.1021/acs.jpca.6b12147
M06 cc-pVTZ 0.9600 10.1021/acs.jpca.6b12147
M06 def2-TZVP 0.9820 0.9560 Truhlar
M06 def2-TZVPP 0.9790 0.9530 Truhlar
M06 ma-TZVP 0.9820 0.9560 Truhlar
M06 maug-cc-pVTZ 0.9820 0.9560 Truhlar
M06 MG3S 0.9810 0.9550 Truhlar
M06 pc-0 0.9860 0.9945 0.9744 segmented 1.0210 0.9628 10.1002/jcc.23073
M06 pc-1 0.9863 1.0420 1.0520 segmented 0.9563 0.9648 10.1002/jcc.23073
M06 pc-2 0.9849 1.0500 1.0560 segmented 0.9577 0.9638 10.1002/jcc.23073
M06 pc-3 0.9829 1.0440 1.0450 segmented 0.9695 0.9630 10.1002/jcc.23073
M06 pc-4 0.9853 1.0070 1.0070 segmented 1.0418 0.9645 10.1002/jcc.23073
M06 Sadlej-TZP 0.9680 10.1021/acs.jpca.6b12147
M06 SPK-ATZP 0.9610 10.1021/acs.jpca.6b12147
M06 SPK-ATZP-2012 0.9620 10.1021/acs.jpca.6b12147
M06 SPK-TZP 0.9610 10.1021/acs.jpca.6b12147
M06 SPK-TZP-2012 0.9610 10.1021/acs.jpca.6b12147
M06-2X 6-31+G(d,p) 0.9670 0.9400 Truhlar
M06-2x 6-311++G(2d,2p) 0.9470 10.1021/acs.jpca.6b12147
M06-2x 6-311++G(2df,2pd) 0.9470 10.1021/acs.jpca.6b12147
M06-2x 6-311++G(3df,3pd) 0.9470 10.1021/acs.jpca.6b12147
M06-2x 6-311++G(d,p) 0.9470 10.1021/acs.jpca.6b12147
M06-2X 6-311++G(d,p) 0.9700 0.9440 Truhlar
M06-2X 6-311+G(d,p) 0.9700 0.9440 Truhlar
M06-2x 6-311G 0.9590 10.1021/acs.jpca.6b12147
M06-2x 6-311G(d,p) 0.9460 10.1021/acs.jpca.6b12147
M06-2X 6-31G(2df,p) 0.9520 CCCDBD
M06-2X 6-31G(d) 0.9470 CCCDBD
M06-2x aug-cc-CpVQZ 0.9480 10.1021/acs.jpca.6b12147
M06-2x aug-cc-CpVTZ 0.9490 10.1021/acs.jpca.6b12147
M06-2x aug-cc-pVDZ 0.9500 10.1021/acs.jpca.6b12147
M06-2x aug-cc-pVQZ 0.9480 10.1021/acs.jpca.6b12147
M06-2x aug-cc-pVTZ 0.9490 10.1021/acs.jpca.6b12147
M06-2X aug-cc-pVTZ 0.9560 CCCDBD
M06-2X aug-cc-pVTZ 0.9710 0.9460 Truhlar
M06-2x cc-CpVQZ 0.9480 10.1021/acs.jpca.6b12147
M06-2x cc-CpVTZ 0.9490 10.1021/acs.jpca.6b12147
M06-2x cc-pVDZ 0.9510 10.1021/acs.jpca.6b12147
M06-2x cc-pVQZ 0.9480 10.1021/acs.jpca.6b12147
M06-2x cc-pVTZ 0.9480 10.1021/acs.jpca.6b12147
M06-2X cc-pVTZ 0.9550 CCCDBD
M06-2X def2-QZVP 0.9700 0.9450 Truhlar
M06-2X def2-TZVP 0.9710 0.9460 Truhlar
M06-2X def2-TZVPP 0.9700 0.9450 Truhlar
M06-2X ma-TZVP 0.9720 0.9470 Truhlar
M06-2X maug-cc-pV(T+d)Z 0.9710 0.9450 Truhlar
M06-2X MG3S 0.9700 0.9440 Truhlar
M06-2X pc-0 0.9737 0.9969 0.9691 segmented 1.0360 0.9510 10.1002/jcc.23073
M06-2X pc-1 0.9728 1.0500 1.0520 segmented 0.9603 0.9541 10.1002/jcc.23073
M06-2X pc-2 0.9728 1.0590 1.0610 segmented 0.9559 0.9557 10.1002/jcc.23073
M06-2X pc-3 0.9734 1.0540 1.0540 segmented 0.9631 0.9568 10.1002/jcc.23073
M06-2X pc-4 0.9733 1.0550 1.0540 segmented 0.9631 0.9566 10.1002/jcc.23073
M06-2x Sadlej-TZP 0.9520 10.1021/acs.jpca.6b12147
M06-2x SPK-ATZP 0.9480 10.1021/acs.jpca.6b12147
M06-2x SPK-ATZP-2012 0.9480 10.1021/acs.jpca.6b12147
M06-2x SPK-TZP 0.9480 10.1021/acs.jpca.6b12147
M06-2x SPK-TZP-2012 0.9480 10.1021/acs.jpca.6b12147
M06-HF 6-31+G(d,p) 0.9540 0.9310 Truhlar
M06-HF 6-311++G(2d,2p) 0.9290 10.1021/acs.jpca.6b12147
M06-HF 6-311++G(2df,2pd) 0.9300 10.1021/acs.jpca.6b12147
M06-HF 6-311++G(3df,3pd) 0.9270 10.1021/acs.jpca.6b12147
M06-HF 6-311++G(d,p) 0.9300 10.1021/acs.jpca.6b12147
M06-HF 6-311G 0.9500 10.1021/acs.jpca.6b12147
M06-HF 6-311G(d,p) 0.9310 10.1021/acs.jpca.6b12147
M06-HF aug-cc-CpVQZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF aug-cc-CpVTZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF aug-cc-pVDZ 0.9370 10.1021/acs.jpca.6b12147
M06-HF aug-cc-pVQZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF aug-cc-pVTZ 0.9320 10.1021/acs.jpca.6b12147
M06-HF aug-cc-pVTZ 0.9610 0.9360 Truhlar
M06-HF cc-CpVQZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF cc-CpVTZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF cc-pVDZ 0.9380 10.1021/acs.jpca.6b12147
M06-HF cc-pVQZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF cc-pVTZ 0.9310 10.1021/acs.jpca.6b12147
M06-HF def2-TZVPP 0.9580 0.9320 Truhlar
M06-HF ma-TZVP 0.9570 0.9320 Truhlar
M06-HF maug-cc-pVTZ 0.9590 0.9340 Truhlar
M06-HF MG3S 0.9550 0.9300 Truhlar
M06-HF Sadlej-TZP 0.9340 10.1021/acs.jpca.6b12147
M06-HF SPK-ATZP 0.9300 10.1021/acs.jpca.6b12147
M06-HF SPK-ATZP-2012 0.9300 10.1021/acs.jpca.6b12147
M06-HF SPK-TZP 0.9300 10.1021/acs.jpca.6b12147
M06-HF SPK-TZP-2012 0.9300 10.1021/acs.jpca.6b12147
M06-L 6-31+G(d,p) 0.9780 0.9530 Truhlar
M06-L 6-311++G(2d,2p) 0.9630 10.1021/acs.jpca.6b12147
M06-L 6-311++G(2df,2pd) 0.9630 10.1021/acs.jpca.6b12147
M06-L 6-311++G(3df,3pd) 0.9650 10.1021/acs.jpca.6b12147
M06-L 6-311++G(d,p) 0.9630 10.1021/acs.jpca.6b12147
M06-L 6-311G 0.9750 10.1021/acs.jpca.6b12147
M06-L 6-311G(d,p) 0.9630 10.1021/acs.jpca.6b12147
M06-L aug-cc-CpVQZ 0.9590 10.1021/acs.jpca.6b12147
M06-L aug-cc-CpVTZ 0.9660 10.1021/acs.jpca.6b12147
M06-L aug-cc-pVDZ 0.9630 10.1021/acs.jpca.6b12147
M06-L aug-cc-pVQZ 0.9590 10.1021/acs.jpca.6b12147
M06-L aug-cc-pVTZ 0.9650 10.1021/acs.jpca.6b12147
M06-L aug-cc-pVTZ 0.9800 0.9550 Truhlar
M06-L cc-CpVQZ 0.9590 10.1021/acs.jpca.6b12147
M06-L cc-CpVTZ 0.9650 10.1021/acs.jpca.6b12147
M06-L cc-pVDZ 0.9640 10.1021/acs.jpca.6b12147
M06-L cc-pVQZ 0.9590 10.1021/acs.jpca.6b12147
M06-L cc-pVTZ 0.9630 10.1021/acs.jpca.6b12147
M06-L def2-TZVP 0.9760 0.9510 Truhlar
M06-L def2-TZVPP 0.9760 0.9560 Truhlar
M06-L ma-TZVP 0.9770 0.9520 Truhlar
M06-L maug-cc-pVTZ 0.9770 0.9520 Truhlar
M06-L MG3S 0.9780 0.9580 Truhlar
M06-L Sadlej-TZP 0.9680 10.1021/acs.jpca.6b12147
M06-L SPK-ATZP 0.9640 10.1021/acs.jpca.6b12147
M06-L SPK-ATZP-2012 0.9650 10.1021/acs.jpca.6b12147
M06-L SPK-TZP 0.9630 10.1021/acs.jpca.6b12147
M06-L SPK-TZP-2012 0.9640 10.1021/acs.jpca.6b12147
M08-HX 6-31+G(d,p) 0.9720 0.9440 Truhlar
M08-HX aug-cc-pVTZ 0.9750 0.9500 Truhlar
M08-HX cc-pVTZ+ 0.9740 0.9460 Truhlar
M08-HX def2-TZVPP 0.9730 0.9450 Truhlar
M08-HX jun-cc-pVTZ 0.9740 0.9470 Truhlar
M08-HX ma-TZVP 0.9760 0.9510 Truhlar
M08-HX maug-cc-pVTZ 0.9760 0.9510 Truhlar
M08-HX MG3S 0.9730 0.9460 Truhlar
M08-SO 6-31+G(d,p) 0.9790 0.9510 Truhlar
M08-SO aug-cc-pVTZ 0.9850 0.9590 Truhlar
M08-SO cc-pVTZ+ 0.9820 0.9560 Truhlar
M08-SO def2-TZVPP 0.9800 0.9540 Truhlar
M08-SO ma-TZVP 0.9840 0.9580 Truhlar
M08-SO maug-cc-pVTZ 0.9830 0.9570 Truhlar
M08-SO MG3 0.9840 0.9590 Truhlar
M08-SO MG3S 0.9830 0.9560 Truhlar
M08-SO MG3SXP 0.9840 0.9570 Truhlar
M11 6-311++G(2d,2p) 0.9540 10.1021/acs.jpca.6b12147
M11 6-311++G(2df,2pd) 0.9530 10.1021/acs.jpca.6b12147
M11 6-311++G(3df,3pd) 0.9540 10.1021/acs.jpca.6b12147
M11 6-311++G(d,p) 0.9570 10.1021/acs.jpca.6b12147
M11 6-311G 0.9700 10.1021/acs.jpca.6b12147
M11 6-311G(d,p) 0.9580 10.1021/acs.jpca.6b12147
M11 aug-cc-CpVQZ 0.9560 10.1021/acs.jpca.6b12147
M11 aug-cc-CpVTZ 0.9550 10.1021/acs.jpca.6b12147
M11 aug-cc-pVDZ 0.9610 10.1021/acs.jpca.6b12147
M11 aug-cc-pVQZ 0.9560 10.1021/acs.jpca.6b12147
M11 aug-cc-pVTZ 0.9540 10.1021/acs.jpca.6b12147
M11 cc-CpVQZ 0.9550 10.1021/acs.jpca.6b12147
M11 cc-CpVTZ 0.9540 10.1021/acs.jpca.6b12147
M11 cc-pVDZ 0.9610 10.1021/acs.jpca.6b12147
M11 cc-pVQZ 0.9550 10.1021/acs.jpca.6b12147
M11 cc-pVTZ 0.9530 10.1021/acs.jpca.6b12147
M11 Sadlej-TZP 0.9600 10.1021/acs.jpca.6b12147
M11 SPK-ATZP 0.9540 10.1021/acs.jpca.6b12147
M11 SPK-ATZP-2012 0.9540 10.1021/acs.jpca.6b12147
M11 SPK-TZP 0.9540 10.1021/acs.jpca.6b12147
M11 SPK-TZP-2012 0.9530 10.1021/acs.jpca.6b12147
MC3BB 0.9650 0.9400 Truhlar
MC3MPW 0.9640 0.9390 Truhlar
MC-QCISD/3 0.9920 0.9660 Truhlar
MOHLYP ma-TZVP 1.0270 1.0000 Truhlar
MOHLYP MG3S 1.0220 0.9950 Truhlar
MP2 3-21G 0.9550 CCCDBD
MP2 3-21G(d) 0.9510 CCCDBD
MP2 6-31+G(d) 0.9486 10.1021/jp073974n
MP2 6-31+G(d,p) 0.9657 1.0198 1.0334 0.9418 10.1021/jp073974n
MP2 6-31+G(d,p) 0.9418 10.1021/jp073974n
MP2 6-31+G(d,p) 0.9410 CCCDBD
MP2 6-311++G(3df,3pd) 0.9583 10.1021/jp073974n
MP2 6-311+G(2d,p) 0.9566 10.1021/jp073974n
MP2 6-311+G(2df,p) 0.9777 0.9826 0.9908 0.9569 10.1021/jp073974n
MP2 6-311+G(2df,p) 0.9569 10.1021/jp073974n
MP2 6-311+G(3d,p) 0.9573 10.1021/jp073974n
MP2 6-311+G(3df,2p) 0.9570 10.1021/jp073974n
MP2 6-311+G(3df,2p) 0.9430 CCCDBD
MP2 6-311+G(3df,2pd) 0.9500 CCCDBD
MP2 6-311+G(3df,3pd) 0.9582 10.1021/jp073974n
MP2 6-311+G(3df,p) 0.9575 10.1021/jp073974n
MP2 6-311+G(d) 0.9534 10.1021/jp073974n
MP2 6-311+G(d,p) 0.9768 1.0071 1.0158 0.9523 10.1021/jp073974n
MP2 6-311+G(d,p) 0.9523 10.1021/jp073974n
MP2 6-311G(d) 0.9509 10.1021/jp073974n
MP2 6-311G(d) 0.9500 CCCDBD
MP2 6-311G(d,p) 0.9504 10.1021/jp073974n
MP2 6-311G(d,p) 0.9500 CCCDBD
MP2 6-31G 0.9570 CCCDBD
MP2 6-31G(2df,p) 0.9678 0.9823 0.9858 0.9462 10.1021/jp073974n
MP2 6-31G(2df,p) 0.9462 10.1021/jp073974n
MP2 6-31G(2df,p) 0.9450 CCCDBD
MP2 6-31G(d) 0.9670 1.0059 1.0178 0.9441 10.1021/jp073974n
MP2 6-31G(d) 0.9441 10.1021/jp073974n
MP2 6-31G(d) 0.9430 CCCDBD
MP2 6-31G(d,p) 0.9377 10.1021/jp073974n
MP2 6-31G(d,p) 0.9370 CCCDBD
MP2 aug-cc-pVDZ 0.9675 0.9473 0.9049 10.1021/jp048233q
MP2 aug-cc-pVDZ 0.9615 10.1021/jp073974n
MP2 aug-cc-pVDZ 0.9590 CCCDBD
MP2 aug-cc-pVQZ 0.9959 0.9658 0.9264 10.1021/jp048233q
MP2 aug-cc-pVQZ 0.9630 CCCDBD
MP2 aug-cc-pVTZ 0.9830 0.9901 0.9467 10.1021/jp048233q
MP2 aug-cc-pVTZ 0.9598 10.1021/jp073974n
MP2 aug-cc-pVTZ 0.9530 CCCDBD
MP2 cc-pCVDZ 0.9560 CCCDBD
MP2 cc-pCVTZ 0.9530 CCCDBD
MP2 cc-pV(T+d)Z 0.9530 CCCDBD
MP2 cc-pVDZ 0.9784 0.9796 0.9379 10.1021/jp048233q
MP2 cc-pVDZ 0.9538 10.1021/jp073974n
MP2 cc-pVDZ 0.9530 CCCDBD
MP2 cc-pVQZ 0.9943 0.9957 0.9575 10.1021/jp048233q
MP2 cc-pVQZ 0.9620 CCCDBD
MP2 cc-pVTZ 0.9832 0.9907 0.9477 10.1021/jp048233q
MP2 cc-pVTZ 0.9561 10.1021/jp073974n
MP2 cc-pVTZ 0.9500 CCCDBD
MP2 CEP-121G 0.9760 CCCDBD
MP2 CEP-121G* 0.9530 CCCDBD
MP2 CEP-31G 0.9660 CCCDBD
MP2 CEP-31G* 0.9490 CCCDBD
MP2 LANL2DZ 0.9630 CCCDBD
MP2 Sadlej_pVTZ 0.9620 CCCDBD
MP2 SDD 0.9650 CCCDBD
MP2 STO-3G 0.8720 CCCDBD
MP2 TZV2P 0.9528 10.1021/jp073974n
MP2 TZVP 0.9480 CCCDBD
MP2(FC) 6-31+G(d,p) 0.9680 0.9430 Truhlar
MP2(FC) 6-311G(d,p) 0.9700 0.9450 Truhlar
MP2(FC) 6-31G(d) 0.9640 0.9390 Truhlar
MP2(FC) 6-31G(d,p) 0.9580 0.9330 Truhlar
MP2(FC) cc-pVDZ 0.9770 0.9520 Truhlar
MP2(FULL) 6-31G(d) 0.9630 0.9380 Truhlar
MP2=FULL 3-21G 0.9550 CCCDBD
MP2=FULL 3-21G(d) 0.9480 CCCDBD
MP2=FULL 6-31+G(d,p) 0.9390 CCCDBD
MP2=FULL 6-311+G(3df,2p) 0.9430 CCCDBD
MP2=FULL 6-311G(d) 0.9470 CCCDBD
MP2=FULL 6-311G(d,p) 0.9490 CCCDBD
MP2=FULL 6-31G 0.9500 CCCDBD
MP2=FULL 6-31G(2df,p) 0.9420 CCCDBD
MP2=FULL 6-31G(d) 0.9420 CCCDBD
MP2=FULL 6-31G(d,p) 0.9340 CCCDBD
MP2=FULL aug-cc-pVDZ 0.9690 CCCDBD
MP2=FULL aug-cc-pVQZ 0.9560 CCCDBD
MP2=FULL aug-cc-pVTZ 0.9510 CCCDBD
MP2=FULL cc-pCVDZ 0.9550 CCCDBD
MP2=FULL cc-pCVTZ 0.9510 CCCDBD
MP2=FULL cc-pV(T+d)Z 0.9480 CCCDBD
MP2=FULL cc-pVDZ 0.9500 CCCDBD
MP2=FULL cc-pVQZ 0.9570 CCCDBD
MP2=FULL cc-pVTZ 0.9490 CCCDBD
MP2=FULL CEP-121G 0.9430 CCCDBD
MP2=FULL CEP-121G* 0.9430 CCCDBD
MP2=FULL CEP-31G 0.9430 CCCDBD
MP2=FULL CEP-31G* 0.9430 CCCDBD
MP2=FULL LANL2DZ 0.9430 CCCDBD
MP2=FULL SDD 0.9430 CCCDBD
MP2=FULL STO-3G 0.8890 CCCDBD
MP2=FULL TZVP 0.9530 CCCDBD
MP2b 6-31+G(d) 0.9723 1.0266 1.0579 10.1021/jp073974n
MP2b 6-31+G(d,p) 0.9657 1.0198 1.0334 10.1021/jp073974n
MP2b 6-311++G(3df,3pd) 0.9793 0.9947 0.9983 10.1021/jp073974n
MP2b 6-311+G(2d,p) 0.9793 1.0040 1.0080 10.1021/jp073974n
MP2b 6-311+G(2df,p) 0.9876 0.9908 10.1021/jp073974n
MP2b 6-311+G(3d,p) 0.9783 1.0061 1.0097 10.1021/jp073974n
MP2b 6-311+G(3df,2p) 0.9763 0.9916 0.9952 10.1021/jp073974n
MP2b 6-311+G(3df,3pd) 0.9791 0.9943 0.9978 10.1021/jp073974n
MP2b 6-311+G(3df,p) 0.9774 0.9918 0.9953 10.1021/jp073974n
MP2b 6-311+G(d) 0.9792 1.0206 1.0437 10.1021/jp073974n
MP2b 6-311+G(d,p) 0.9768 1.0071 1.0158 10.1021/jp073974n
MP2b 6-311G(d) 0.9763 1.0045 1.0143 10.1021/jp073974n
MP2b 6-311G(d,p) 0.9748 0.9946 0.9985 10.1021/jp073974n
MP2b 6-31G(2df,p) 0.9823 0.9858 10.1021/jp073974n
MP2b 6-31G(d) 0.9670 1.0059 1.0178 10.1021/jp073974n
MP2b 6-31G(d,p) 0.9606 1.0003 1.0077 10.1021/jp073974n
MP2b aug-cc-pVDZ 0.9878 1.0359 1.0452 10.1021/jp073974n
MP2b aug-cc-pVQZ 0.9836 10.1021/jp073974n
MP2b aug-cc-pVTZ 0.9822 1.0067 1.0114 10.1021/jp073974n
MP2b cc-pVDZ 0.9782 1.0020 1.0042 10.1021/jp073974n
MP2b cc-pVQZ 0.9808 10.1021/jp073974n
MP2b cc-pVTZ 0.9771 0.9919 0.9960 10.1021/jp073974n
MP2b TZV2P 0.9782 1.0127 1.0180 10.1021/jp073974n
MP2-fc 6-311G(d,p) 0.9748 1.0061 1.0175 0.9496 10.1021/jp960976r
MP2-fc 6-31G(d) 0.9670 1.0211 1.0444 0.9434 10.1021/jp960976r
MP2-fc 6-31G(d,p) 0.9608 1.0084 1.0232 0.9370 10.1021/jp960976r
MP2-fu 6-31G(d) 0.9661 1.0084 1.0228 0.9427 10.1021/jp960976r
MP3 3-21G 0.9680 CCCDBD
MP3 3-21G(d) 0.9650 CCCDBD
MP3 6-31+G(d,p) 0.9310 CCCDBD
MP3 6-31G 0.9660 CCCDBD
MP3 6-31G(d) 0.9390 CCCDBD
MP3 6-31G(d,p) 0.9350 CCCDBD
MP3 cc-pVDZ 0.9480 CCCDBD
MP3 cc-pVTZ 0.9450 CCCDBD
MP3 STO-3G 0.8940 CCCDBD
MP3=FULL 6-31+G(d,p) 0.9320 CCCDBD
MP3=FULL 6-31G(d) 0.9380 CCCDBD
MP4 3-21G 0.9700 CCCDBD
MP4 3-21G(d) 0.9440 CCCDBD
MP4 6-31+G(d,p) 0.9440 CCCDBD
MP4 6-311+G(3df,2p) 0.9440 CCCDBD
MP4 6-311G(d) 0.9590 CCCDBD
MP4 6-311G(d,p) 0.9700 CCCDBD
MP4 6-31G 0.9440 CCCDBD
MP4 6-31G(d) 0.9550 CCCDBD
MP4 6-31G(d,p) 0.9440 CCCDBD
MP4 aug-cc-pVDZ 0.9770 CCCDBD
MP4 aug-cc-pVTZ 0.9730 CCCDBD
MP4 cc-pVDZ 0.9670 CCCDBD
MP4 cc-pVTZ 0.9690 CCCDBD
MP4 CEP-121G 0.9440 CCCDBD
MP4 CEP-121G* 0.9440 CCCDBD
MP4 CEP-31G 0.9440 CCCDBD
MP4 CEP-31G* 0.9440 CCCDBD
MP4 LANL2DZ 0.9440 CCCDBD
MP4 SDD 0.9440 CCCDBD
MP4(SDQ) jul-cc-pVTZ 0.9730 0.9480 Truhlar
MP4=FULL 3-21G 0.9790 CCCDBD
MP4=FULL 6-31G(d) 0.9620 CCCDBD
MP4=FULL aug-cc-pVDZ 0.9750 CCCDBD
MP4=FULL aug-cc-pVTZ 0.9690 CCCDBD
MP4=FULL cc-pVDZ 0.9650 CCCDBD
MP4=FULL cc-pVTZ 0.9630 CCCDBD
MP4=FULL TZVP 0.9660 CCCDBD
MPW1B95 6-31+G(d,p) 0.9700 0.9450 Truhlar
MPW1B95 MG3 0.9700 0.9450 Truhlar
MPW1B95 MG3S 0.9720 0.9470 Truhlar
MPW1K 6-31+G(d,p) 0.9537 0.9473 0.9539 0.9315 10.1021/jp073974n
MPW1K 6-31+G(d,p) 0.9490 0.9240 Truhlar
MPW1K 6-311+G(2df,p) 0.9596 0.9382 0.9456 0.9375 10.1021/jp073974n
MPW1K 6-311+G(d,p) 0.9584 0.9494 0.9564 0.9365 10.1021/jp073974n
MPW1K 6-31G(2df,p) 0.9552 0.9373 0.9442 0.9336 10.1021/jp073974n
MPW1K 6-31G(d) 0.9489 0.9424 0.9480 0.9278 10.1021/jp073974n
MPW1K ma-TZVP 0.9560 0.9310 Truhlar
MPW1K MG3 0.9530 0.9280 Truhlar
MPW1K MG3S 0.9560 0.9310 Truhlar
MPW1K MIDI! 0.9530 0.9280 Truhlar
MPW1K MIDIY 0.9470 0.9220 Truhlar
mPW1K pc-0 0.9554 1.0330 1.0100 segmented 1.0010 0.9317 10.1002/jcc.23073
mPW1K pc-1 0.9540 1.1000 1.1040 segmented 0.9386 0.9332 10.1002/jcc.23073
mPW1K pc-2 0.9584 1.0970 1.0980 segmented 0.9435 0.9381 10.1002/jcc.23073
mPW1K pc-3 0.9594 1.0960 1.0970 segmented 0.9445 0.9393 10.1002/jcc.23073
mPW1K pc-4 0.9595 1.0960 1.0970 segmented 0.9445 0.9394 10.1002/jcc.23073
mPW1PW91 3-21G 0.9550 CCCDBD
mPW1PW91 3-21G(d) 0.9500 CCCDBD
mPW1PW91 6-31+G(d,p) 0.9751 0.9831 0.9883 0.9532 10.1021/jp073974n
mPW1PW91 6-31+G(d,p) 0.9520 CCCDBD
mPW1PW91 6-311+G(2df,p) 0.9804 0.9721 0.9783 0.9587 10.1021/jp073974n
mPW1PW91 6-311+G(d,p) 0.9793 0.9861 0.9927 0.9580 10.1021/jp073974n
mPW1PW91 6-311G(d) 0.9540 CCCDBD
mPW1PW91 6-311G(d,p) 0.9570 CCCDBD
mPW1PW91 6-31G 0.9470 CCCDBD
mPW1PW91 6-31G(2df,p) 0.9759 0.9705 0.9761 0.9546 10.1021/jp073974n
mPW1PW91 6-31G(2df,p) 0.9550 CCCDBD
mPW1PW91 6-31G(d) 0.9708 0.9781 0.9821 0.9499 10.1021/jp073974n
mPW1PW91 6-31G(d) 0.9480 CCCDBD
mPW1PW91 6-31G(d,p) 0.9520 CCCDBD
mPW1PW91 aug-cc-pVDZ 0.9580 CCCDBD
mPW1PW91 cc-pV(T+d)Z 0.9580 CCCDBD
mPW1PW91 cc-pVDZ 0.9580 CCCDBD
mPW1PW91 cc-pVTZ 0.9590 CCCDBD
mPW1PW91 CEP-121G 0.9500 CCCDBD
mPW1PW91 CEP-121G* 0.9500 CCCDBD
mPW1PW91 CEP-31G 0.9500 CCCDBD
mPW1PW91 CEP-31G* 0.9500 CCCDBD
mPW1PW91 LANL2DZ 0.9500 CCCDBD
mPW1PW91 SDD 0.9500 CCCDBD
mPW1PW91 STO-3G 0.8790 CCCDBD
MPW3LYP 6-31+G(d,p) 0.9800 0.9550 Truhlar
MPW3LYP 6-311+G(2d,p) 0.9860 0.9600 Truhlar
MPW3LYP 6-31G(d) 0.9760 0.9510 Truhlar
MPW3LYP ma-TZVP 0.9860 0.9600 Truhlar
MPW3LYP MG3S 0.9820 0.9560 Truhlar
MPW74 6-311+G(d,p) 0.9120 0.9250 Truhlar
MPW76 MG3S 0.9090 0.9220 Truhlar
MPWB1K 6-31+G(d,p) 0.9563 0.9511 0.9562 0.9335 10.1021/jp073974n
MPWB1K 6-31+G(d,p) 0.9510 0.9260 Truhlar
MPWB1K 6-31G(2df,p) 0.9569 0.9411 0.9485 0.9348 10.1021/jp073974n
MPWB1K 6-31G(d) 0.9513 0.9462 0.9508 0.9295 10.1021/jp073974n
MPWB1K MG3S 0.9540 0.9290 Truhlar
MPWLYP1M ma-TZVP 1.0090 0.9830 Truhlar
O3LYP 6-31+G(d,p) 0.9867 1.0098 1.0139 0.9648 10.1021/jp073974n
O3LYP 6-311+G(2df,p) 0.9918 0.9965 1.0010 0.9701 10.1021/jp073974n
O3LYP 6-311+G(d,p) 0.9904 1.0123 1.0186 0.9690 10.1021/jp073974n
O3LYP 6-31G(2df,p) 0.9872 0.9950 0.9989 0.9658 10.1021/jp073974n
O3LYP 6-31G(d) 0.9826 1.0048 1.0075 0.9617 10.1021/jp073974n
OLYP 6-31+G(d,p) 1.0022 1.0426 1.0483 0.9802 10.1021/jp073974n
OLYP 6-311+G(2df,p) 1.0070 1.0262 1.0300 0.9854 10.1021/jp073974n
OLYP 6-311+G(d,p) 1.0056 1.0455 1.0546 0.9842 10.1021/jp073974n
OLYP 6-31G(2df,p) 1.0024 1.0249 1.0280 0.9811 10.1021/jp073974n
OLYP 6-31G(d) 0.9985 1.0378 1.0415 0.9775 10.1021/jp073974n
OreLYP def2-TZVP 1.0080 0.9820 Truhlar
OreLYP ma-TZVP 1.0100 0.9840 Truhlar
PBE 6-31+G(d,p) 1.0123 1.0485 1.0535 0.9904 10.1021/jp073974n
PBE 6-311++G(2d,2p) 0.9900 10.1021/acs.jpca.6b12147
PBE 6-311++G(2df,2pd) 0.9890 10.1021/acs.jpca.6b12147
PBE 6-311++G(3df,3pd) 0.9890 10.1021/acs.jpca.6b12147
PBE 6-311++G(d,p) 0.9900 10.1021/acs.jpca.6b12147
PBE 6-311+G(2df,p) 1.0161 1.0328 1.0367 0.9948 10.1021/jp073974n
PBE 6-311+G(d,p) 1.0154 1.0534 1.0637 0.9944 10.1021/jp073974n
PBE 6-311G 1.0050 10.1021/acs.jpca.6b12147
PBE 6-311G(d) 0.9910 10.1021/acs.jpca.6b12147
PBE 6-311G(d) 0.9900 NIST ref by 10.1021/acs.jpca.6b12147
PBE 6-311G(d,p) 0.9900 10.1021/acs.jpca.6b12147
PBE 6-311G(d,p) 0.9900 10.1021/acs.jpca.6b12147
PBE 6-311G(d,p) 0.9910 NIST ref by 10.1021/acs.jpca.6b12147
PBE 6-31G(2df,p) 1.0120 1.0308 1.0340 0.9907 10.1021/jp073974n
PBE 6-31G(d) 1.0085 1.0435 1.0468 0.9875 10.1021/jp073974n
PBE aug-cc-CpVQZ 0.9910 10.1021/acs.jpca.6b12147
PBE aug-cc-CpVTZ 0.9910 10.1021/acs.jpca.6b12147
PBE aug-cc-pVDZ 0.9930 10.1021/acs.jpca.6b12147
PBE aug-cc-pVDZ 0.9930 10.1021/acs.jpca.6b12147
PBE aug-cc-pVDZ 0.9940 NIST ref by 10.1021/acs.jpca.6b12147
PBE aug-cc-pVQZ 0.9910 10.1021/acs.jpca.6b12147
PBE aug-cc-pVQZ 0.9910 10.1021/acs.jpca.6b12147
PBE aug-cc-pVTZ 0.9910 10.1021/acs.jpca.6b12147
PBE aug-cc-pVTZ 0.9920 10.1021/acs.jpca.6b12147
PBE aug-cc-pVTZ 0.9920 NIST ref by 10.1021/acs.jpca.6b12147
PBE cc-CpVQZ 0.9900 10.1021/acs.jpca.6b12147
PBE cc-CpVTZ 0.9920 10.1021/acs.jpca.6b12147
PBE cc-pVDZ 0.9960 10.1021/acs.jpca.6b12147
PBE cc-pVDZ 0.9960 10.1021/acs.jpca.6b12147
PBE cc-pVDZ 0.9940 NIST ref by 10.1021/acs.jpca.6b12147
PBE cc-pVQZ 0.9910 10.1021/acs.jpca.6b12147
PBE cc-pVQZ 0.9910 10.1021/acs.jpca.6b12147
PBE cc-pVTZ 0.9910 10.1021/acs.jpca.6b12147
PBE cc-pVTZ 0.9910 10.1021/acs.jpca.6b12147
PBE cc-pVTZ 0.9930 NIST ref by 10.1021/acs.jpca.6b12147
PBE def2-TZVP 1.0110 0.9850 Truhlar
PBE ma-TZVP 1.0140 0.9870 Truhlar
PBE MG3S 1.0100 0.9850 Truhlar
PBE Sadlej-pVTZ 0.9960 10.1021/acs.jpca.6b12147
PBE Sadlej-pVTZ 0.9950 NIST ref by 10.1021/acs.jpca.6b12147
PBE Sadlej-TZP 0.9960 10.1021/acs.jpca.6b12147
PBE SPK-ATZP 0.9900 10.1021/acs.jpca.6b12147
PBE SPK-ATZP-2012 0.9910 10.1021/acs.jpca.6b12147
PBE SPK-TZP 0.9910 10.1021/acs.jpca.6b12147
PBE SPK-TZP-2012 0.9910 10.1021/acs.jpca.6b12147
PBE0 6-31+G(d,p) 0.9771 0.9827 0.9875 0.9547 10.1021/jp073974n
PBE0 6-311++G(2d,2p) 0.9530 10.1021/acs.jpca.6b12147
PBE0 6-311++G(2df,2pd) 0.9530 10.1021/acs.jpca.6b12147
PBE0 6-311++G(3df,3pd) 0.9530 10.1021/acs.jpca.6b12147
PBE0 6-311++G(d,p) 0.9530 10.1021/acs.jpca.6b12147
PBE0 6-311+G(2df,p) 0.9824 0.9720 0.9776 0.9602 10.1021/jp073974n
PBE0 6-311+G(d,p) 0.9812 0.9856 0.9915 0.9594 10.1021/jp073974n
PBE0 6-311G 0.9650 10.1021/acs.jpca.6b12147
PBE0 6-311G(d,p) 0.9530 10.1021/acs.jpca.6b12147
PBE0 6-31G(2df,p) 0.9779 0.9703 0.9755 0.9561 10.1021/jp073974n
PBE0 6-31G(d) 0.9726 0.9777 0.9814 0.9512 10.1021/jp073974n
PBE0 aug-cc-CpVQZ 0.9550 10.1021/acs.jpca.6b12147
PBE0 aug-cc-CpVTZ 0.9560 10.1021/acs.jpca.6b12147
PBE0 aug-cc-pVDZ 0.9560 10.1021/acs.jpca.6b12147
PBE0 aug-cc-pVQZ 0.9550 10.1021/acs.jpca.6b12147
PBE0 aug-cc-pVTZ 0.9550 10.1021/acs.jpca.6b12147
PBE0 cc-CpVQZ 0.9540 10.1021/acs.jpca.6b12147
PBE0 cc-CpVTZ 0.9550 10.1021/acs.jpca.6b12147
PBE0 cc-pVDZ 0.9560 10.1021/acs.jpca.6b12147
PBE0 cc-pVQZ 0.9550 10.1021/acs.jpca.6b12147
PBE0 cc-pVTZ 0.9540 10.1021/acs.jpca.6b12147
PBE0 MG3S 0.9750 0.9500 Truhlar
PBE0 Sadlej-TZP 0.9570 10.1021/acs.jpca.6b12147
PBE0 SPK-ATZP 0.9540 10.1021/acs.jpca.6b12147
PBE0 SPK-ATZP-2012 0.9550 10.1021/acs.jpca.6b12147
PBE0 SPK-TZP 0.9540 10.1021/acs.jpca.6b12147
PBE0 SPK-TZP-2012 0.9550 10.1021/acs.jpca.6b12147
PBE1KCIS MG3 0.9810 0.9550 Truhlar
PBE1KCIS MG3S 0.9810 0.9550 Truhlar
PBE1PBE 6-31G(d) 0.9500 CCCDBD
PBE1PBE pc-0 0.9793 0.9911 0.9693 segmented 1.0230 0.9539 10.1002/jcc.23073
PBE1PBE pc-1 0.9784 1.0450 1.0490 segmented 0.9634 0.9555 10.1002/jcc.23073
PBE1PBE pc-2 0.9812 1.0430 1.0430 segmented 0.9698 0.9592 10.1002/jcc.23073
PBE1PBE pc-3 0.9822 1.0420 1.0420 segmented 0.9709 0.9604 10.1002/jcc.23073
PBE1PBE pc-4 0.9823 1.0420 1.0420 segmented 0.9708 0.9605 10.1002/jcc.23073
PBEPBE 3-21G 0.9910 CCCDBD
PBEPBE 3-21G(d) 0.9540 CCCDBD
PBEPBE 6-31+G(d,p) 0.9890 CCCDBD
PBEPBE 6-311+G(3df,2p) 0.9920 CCCDBD
PBEPBE 6-311+G(3df,2pd) 0.9900 CCCDBD
PBEPBE 6-311G(d) 0.9900 CCCDBD
PBEPBE 6-311G(d,p) 0.9910 CCCDBD
PBEPBE 6-31G 0.9860 CCCDBD
PBEPBE 6-31G(2df,p) 0.9900 CCCDBD
PBEPBE 6-31G(d) 0.9860 CCCDBD
PBEPBE 6-31G(d,p) 0.9860 CCCDBD
PBEPBE aug-cc-pVDZ 0.9940 CCCDBD
PBEPBE aug-cc-pVTZ 0.9940 CCCDBD
PBEPBE cc-pV(T+d)Z 0.9930 CCCDBD
PBEPBE cc-pVDZ 0.9940 CCCDBD
PBEPBE cc-pVTZ 0.9930 CCCDBD
PBEPBE pc-0 1.0150 0.9257 0.9036 segmented 1.0620 0.9873 10.1002/jcc.23073
PBEPBE pc-1 1.0140 0.9588 0.9579 segmented 1.0130 0.9890 10.1002/jcc.23073
PBEPBE pc-2 1.0150 0.9577 0.9539 segmented 1.0180 0.9908 10.1002/jcc.23073
PBEPBE pc-3 1.0150 0.9571 0.9529 segmented 1.0210 0.9919 10.1002/jcc.23073
PBEPBE pc-4 1.0160 0.9573 0.9532 segmented 1.0200 0.9920 10.1002/jcc.23073
PBEPBE Sadlej_pVTZ 0.9950 CCCDBD
PBEPBE STO-3G 0.9140 CCCDBD
PM3 0.9761 10.1021/jp960976r
PM3 0.9740 CCCDBD
PM3 0.9400 0.9160 Truhlar
PM6 1.0620 CCCDBD
PM6 1.0780 1.0500 Truhlar
PW6B95 6-31+G(d,p) 0.9700 0.9450 Truhlar
QCISD 3-21G 0.9690 CCCDBD
QCISD 3-21G(d) 0.9610 CCCDBD
QCISD 6-31+G(d,p) 0.9703 1.0100 1.0202 0.9454 10.1021/jp073974n
QCISD 6-31+G(d,p) 0.9450 CCCDBD
QCISD 6-311+G(2df,p) 0.9803 10.1021/jp073974n
QCISD 6-311+G(3df,2p) 0.9540 CCCDBD
QCISD 6-311+G(d,p) 0.9812 0.9970 1.0049 0.9560 10.1021/jp073974n
QCISD 6-311G(d) 0.9570 CCCDBD
QCISD 6-311G(d,p) 0.9540 CCCDBD
QCISD 6-31G 0.9640 CCCDBD
QCISD 6-31G(2df,p) 0.9707 10.1021/jp073974n
QCISD 6-31G(2df,p) 0.9470 CCCDBD
QCISD 6-31G(d) 0.9777 0.9986 1.0058 0.9536 10.1021/jp073974n
QCISD 6-31G(d) 0.9520 CCCDBD
QCISD 6-31G(d,p) 0.9410 CCCDBD
QCISD aug-cc-pVDZ 0.9690 CCCDBD
QCISD aug-cc-pVTZ 0.9620 CCCDBD
QCISD cc-pV(T+d)Z 0.9550 CCCDBD
QCISD cc-pVDZ 0.9590 CCCDBD
QCISD cc-pVTZ 0.9560 CCCDBD
QCISD CEP-121G 0.9540 CCCDBD
QCISD CEP-121G* 0.9540 CCCDBD
QCISD CEP-31G 0.9540 CCCDBD
QCISD CEP-31G* 0.9540 CCCDBD
QCISD LANL2DZ 0.9540 CCCDBD
QCISD SDD 0.9540 CCCDBD
QCISD TZVP 0.9550 CCCDBD
QCISD(FC) 6-31G(d) 0.9730 0.9480 Truhlar
QCISD(T) 3-21G 0.9540 CCCDBD
QCISD(T) 3-21G(d) 0.9540 CCCDBD
QCISD(T) 6-31+G(d,p) 0.9786 1.0419 1.0583 0.9529 10.1021/jp073974n
QCISD(T) 6-31+G(d,p) 0.9390 CCCDBD
QCISD(T) 6-311+G(3df,2p) 0.9540 CCCDBD
QCISD(T) 6-311+G(d,p) 0.9907 1.0274 1.0382 0.9647 10.1021/jp073974n
QCISD(T) 6-311G(d) 0.9630 CCCDBD
QCISD(T) 6-31G 0.9540 CCCDBD
QCISD(T) 6-31G(d) 0.9859 1.0273 1.0405 0.9611 10.1021/jp073974n
QCISD(T) 6-31G(d) 0.9590 CCCDBD
QCISD(T) 6-31G(d,p) 0.9370 CCCDBD
QCISD(T) aug-cc-pVDZ 0.9780 CCCDBD
QCISD(T) aug-cc-pVTZ 0.9730 CCCDBD
QCISD(T) cc-pVDZ 0.9530 CCCDBD
QCISD(T) cc-pVTZ 0.9490 CCCDBD
QCISD(T) CEP-121G 0.9540 CCCDBD
QCISD(T) CEP-121G* 0.9540 CCCDBD
QCISD(T) CEP-31G 0.9540 CCCDBD
QCISD(T) CEP-31G* 0.9540 CCCDBD
QCISD(T) LANL2DZ 0.9540 CCCDBD
QCISD(T) SDD 0.9540 CCCDBD
QCISD-fc 6-31G(d) 0.9776 1.0080 1.0187 0.9538 10.1021/jp960976r
RevTPSS 6-311++G(2d,2p) 0.9820 10.1021/acs.jpca.6b12147
RevTPSS 6-311++G(2df,2pd) 0.9820 10.1021/acs.jpca.6b12147
RevTPSS 6-311++G(3df,3pd) 0.9820 10.1021/acs.jpca.6b12147
RevTPSS 6-311++G(d,p) 0.9820 10.1021/acs.jpca.6b12147
RevTPSS 6-311G 0.9990 10.1021/acs.jpca.6b12147
RevTPSS 6-311G(d,p) 0.9830 10.1021/acs.jpca.6b12147
RevTPSS aug-cc-CpVQZ 0.9830 10.1021/acs.jpca.6b12147
RevTPSS aug-cc-CpVTZ 0.9840 10.1021/acs.jpca.6b12147
RevTPSS aug-cc-pVDZ 0.9870 10.1021/acs.jpca.6b12147
RevTPSS aug-cc-pVQZ 0.9830 10.1021/acs.jpca.6b12147
RevTPSS aug-cc-pVTZ 0.9830 10.1021/acs.jpca.6b12147
RevTPSS cc-CpVQZ 0.9830 10.1021/acs.jpca.6b12147
RevTPSS cc-CpVTZ 0.9840 10.1021/acs.jpca.6b12147
RevTPSS cc-pVDZ 0.9890 10.1021/acs.jpca.6b12147
RevTPSS cc-pVQZ 0.9830 10.1021/acs.jpca.6b12147
RevTPSS cc-pVTZ 0.9840 10.1021/acs.jpca.6b12147
revTPSS def2-TZVP 0.9980 0.9720 Truhlar
revTPSS ma-TZVP 0.9990 0.9730 Truhlar
RevTPSS Sadlej-TZP 0.9870 10.1021/acs.jpca.6b12147
RevTPSS SPK-ATZP 0.9830 10.1021/acs.jpca.6b12147
RevTPSS SPK-ATZP-2012 0.9830 10.1021/acs.jpca.6b12147
RevTPSS SPK-TZP 0.9830 10.1021/acs.jpca.6b12147
RevTPSS SPK-TZP-2012 0.9830 10.1021/acs.jpca.6b12147
ROHF 3-21G 0.9070 CCCDBD
ROHF 3-21G(d) 0.9090 CCCDBD
ROHF 6-31+G(d,p) 0.8560 CCCDBD
ROHF 6-311+G(3df,2p) 0.9090 CCCDBD
ROHF 6-311G(d) 0.8560 CCCDBD
ROHF 6-311G(d,p) 0.9130 CCCDBD
ROHF 6-31G 0.8950 CCCDBD
ROHF 6-31G(d) 0.9070 CCCDBD
ROHF 6-31G(d,p) 0.8550 CCCDBD
ROHF cc-pVDZ 0.8610 CCCDBD
ROHF cc-pVTZ 0.9010 CCCDBD
ROHF CEP-121G 0.9090 CCCDBD
ROHF CEP-121G* 0.9090 CCCDBD
ROHF CEP-31G 0.9090 CCCDBD
ROHF CEP-31G* 0.9090 CCCDBD
ROHF LANL2DZ 0.9090 CCCDBD
ROHF SDD 0.9090 CCCDBD
SOGGA ma-TZVP 1.0170 0.9910 Truhlar
SVWN 3-21G 0.9820 CCCDBD
SVWN 6-31+G(d,p) 0.9850 CCCDBD
SVWN 6-311G(d) 0.9900 CCCDBD
SVWN 6-311G(d,p) 0.9900 CCCDBD
SVWN 6-31G(2df,p) 0.9850 CCCDBD
SVWN 6-31G(d) 0.9810 CCCDBD
SVWN 6-31G(d,p) 0.9840 CCCDBD
SVWN cc-pVDZ 0.9920 CCCDBD
SVWN cc-pVTZ 0.9900 CCCDBD
SVWN TZVP 0.9890 CCCDBD
tHCTHhyb ma-TZVP 0.9890 0.9630 Truhlar
TPSS 6-31+G(d,p) 0.9957 1.0424 1.0481 0.9767 10.1021/jp073974n
TPSS 6-311++G(2d,2p) 0.9810 10.1021/acs.jpca.6b12147
TPSS 6-311++G(2df,2pd) 0.9810 10.1021/acs.jpca.6b12147
TPSS 6-311++G(3df,3pd) 0.9810 10.1021/acs.jpca.6b12147
TPSS 6-311++G(d,p) 0.9810 10.1021/acs.jpca.6b12147
TPSS 6-311+G(2df,p) 1.0007 1.0263 1.0308 0.9821 10.1021/jp073974n
TPSS 6-311+G(d,p) 0.9999 1.0463 1.0554 0.9818 10.1021/jp073974n
TPSS 6-311G 0.9970 10.1021/acs.jpca.6b12147
TPSS 6-311G(d,p) 0.9810 10.1021/acs.jpca.6b12147
TPSS 6-31G(2df,p) 0.9971 1.0264 1.0308 0.9787 10.1021/jp073974n
TPSS 6-31G(d) 0.9925 1.0382 1.0425 0.9741 10.1021/jp073974n
TPSS aug-cc-CpVQZ 0.9820 10.1021/acs.jpca.6b12147
TPSS aug-cc-CpVTZ 0.9820 10.1021/acs.jpca.6b12147
TPSS aug-cc-pVDZ 0.9850 10.1021/acs.jpca.6b12147
TPSS aug-cc-pVQZ 0.9820 10.1021/acs.jpca.6b12147
TPSS aug-cc-pVTZ 0.9820 10.1021/acs.jpca.6b12147
TPSS cc-CpVQZ 0.9820 10.1021/acs.jpca.6b12147
TPSS cc-CpVTZ 0.9820 10.1021/acs.jpca.6b12147
TPSS cc-pVDZ 0.9880 10.1021/acs.jpca.6b12147
TPSS cc-pVQZ 0.9820 10.1021/acs.jpca.6b12147
TPSS cc-pVTZ 0.9810 10.1021/acs.jpca.6b12147
TPSS Sadlej-TZP 0.9860 10.1021/acs.jpca.6b12147
TPSS SPK-ATZP 0.9810 10.1021/acs.jpca.6b12147
TPSS SPK-ATZP-2012 0.9810 10.1021/acs.jpca.6b12147
TPSS SPK-TZP 0.9810 10.1021/acs.jpca.6b12147
TPSS SPK-TZP-2012 0.9820 10.1021/acs.jpca.6b12147
TPSS1KCIS def2-TZVP 0.9820 0.9560 Truhlar
TPSS1KCIS ma-TZVP 0.9830 0.9570 Truhlar
TPSSh 6-31+G(d,p) 0.9630 CCCDBD
TPSSh 6-311++G(2d,2p) 0.9670 10.1021/acs.jpca.6b12147
TPSSh 6-311++G(2df,2pd) 0.9670 10.1021/acs.jpca.6b12147
TPSSh 6-311++G(3df,3pd) 0.9670 10.1021/acs.jpca.6b12147
TPSSh 6-311++G(d,p) 0.9670 10.1021/acs.jpca.6b12147
TPSSh 6-311G 0.9820 10.1021/acs.jpca.6b12147
TPSSh 6-311G(d,p) 0.9670 10.1021/acs.jpca.6b12147
TPSSh 6-31G(2df,p) 0.9650 CCCDBD
TPSSh 6-31G(d) 0.9590 CCCDBD
TPSSh aug-cc-CpVQZ 0.9670 10.1021/acs.jpca.6b12147
TPSSh aug-cc-CpVTZ 0.9680 10.1021/acs.jpca.6b12147
TPSSh aug-cc-pVDZ 0.9710 10.1021/acs.jpca.6b12147
TPSSh aug-cc-pVQZ 0.9680 10.1021/acs.jpca.6b12147
TPSSh aug-cc-pVTZ 0.9680 10.1021/acs.jpca.6b12147
TPSSh cc-CpVQZ 0.9680 10.1021/acs.jpca.6b12147
TPSSh cc-CpVTZ 0.9690 10.1021/acs.jpca.6b12147
TPSSh cc-pVDZ 0.9720 10.1021/acs.jpca.6b12147
TPSSh cc-pVQZ 0.9680 10.1021/acs.jpca.6b12147
TPSSh cc-pVTZ 0.9680 10.1021/acs.jpca.6b12147
TPSSh cc-pVTZ 0.9680 CCCDBD
TPSSh MG3S 0.9840 0.9630 Truhlar
TPSSh Sadlej-TZP 0.9710 10.1021/acs.jpca.6b12147
TPSSh SPK-ATZP 0.9680 10.1021/acs.jpca.6b12147
TPSSh SPK-ATZP-2012 0.9680 10.1021/acs.jpca.6b12147
TPSSh SPK-TZP 0.9680 10.1021/acs.jpca.6b12147
TPSSh SPK-TZP-2012 0.9680 10.1021/acs.jpca.6b12147
VSXC 6-31+G(d,p) 0.9904 1.0393 1.0413 0.9700 10.1021/jp073974n
VSXC 6-311+G(2df,p) 0.9947 1.0174 1.0151 0.9746 10.1021/jp073974n
VSXC 6-311+G(d,p) 0.9937 1.0406 1.0435 0.9738 10.1021/jp073974n
VSXC 6-31G(2df,p) 0.9896 1.0164 1.0156 0.9700 10.1021/jp073974n
VSXC 6-31G(d) 0.9877 1.0359 1.0374 0.9681 10.1021/jp073974n
VSXC MG3S 0.9860 0.9620 Truhlar
wB97 def2-TZVP 0.9690 0.9440 Truhlar
wB97 ma-TZVP 0.9700 0.9450 Truhlar
wB97X def2-TZVP 0.9700 0.9450 Truhlar
wB97X ma-TZVP 0.9710 0.9460 Truhlar
wB97XD 3-21G(d) 0.9480 CCCDBD
wB97XD 6-311G(d,p) 0.9570 CCCDBD
wB97XD 6-31G(d) 0.9490 CCCDBD
wB97XD aug-cc-pVTZ 0.9570 CCCDBD
wB97XD cc-pVTZ 0.9560 CCCDBD
wB97XD def2-TZVP 0.9750 0.9500 Truhlar
wB97XD ma-TZVP 0.9750 0.9500 Truhlar
wB97XD maug-cc-pVTZ 0.9740 0.9490 Truhlar
X1B95 6-31+G(d,p) 0.9680 0.9430 Truhlar
X1B95 MG3S 0.9710 0.9460 Truhlar
XB1K 6-31+G(d,p) 0.9520 0.9270 Truhlar
XB1K MG3S 0.9550 0.9300 Truhlar

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A collection of frequency scale factors from various sources.

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