From 51b9336280de1012a3fb07dd3d69535de4ceca0e Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 17 May 2023 05:53:43 +0300 Subject: [PATCH] Added the NH3 thermo library --- input/thermo/libraries/NH3.py | 298 ++++++++++++++++++++++++++++++++++ 1 file changed, 298 insertions(+) create mode 100644 input/thermo/libraries/NH3.py diff --git a/input/thermo/libraries/NH3.py b/input/thermo/libraries/NH3.py new file mode 100644 index 0000000000..80982e7b58 --- /dev/null +++ b/input/thermo/libraries/NH3.py @@ -0,0 +1,298 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "NH3" +shortDesc = "Ammonia" +longDesc = """ +full citation and explanation ..... +""" + +entry( + index=1, + label="N", + molecule=""" +multiplicity 4 +1 N u3 p1 c0 +""", + thermo=ThermoData( + H298=(472.442, 'kJ/mol'), + S298=(153.171, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862, 20.7862], 'J/(mol*K)'), + Cp0=(20.7862, 'J/(mol*K)'), + CpInf=(20.7862, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=2, + label="NH(S)", + molecule=""" +multiplicity 1 +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo=ThermoData( + H298=(509.39, 'kJ/mol'), + S298=(171.743, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.0839, 29.0587, 29.1119, 29.269, 29.8957, 30.7503, 32.8289, 34.3866, 35.288], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=3, + label="NH(T)", + molecule=""" +multiplicity 3 +1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo=ThermoData( + H298=(358.79, 'kJ/mol'), + S298=(180.898, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.0824, 29.0587, 29.1169, 29.2825, 29.9315, 30.8004, 32.8894, 34.4385, 35.3262], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=4, + label="NH2", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo=ThermoData( + H298=(186.03, 'kJ/mol'), + S298=(194.473, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([33.6462, 34.3101, 35.266, 36.4685, 39.246, 41.9191, 47.4293, 51.0909, 53.1949], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=5, + label="NH3", + molecule=""" +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo=ThermoData( + H298=(-45.556, 'kJ/mol',), + S298=(192.286, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([35.3396, 37.6552, 40.4923, 43.6023, 49.6031, 54.8092, 64.6581, 70.8086, 74.4798], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=6, + label="N2", + molecule=""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo=ThermoData( + H298=(0.0, 'kJ/mol',), + S298=(191.465, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([29.0347, 29.2669, 29.6493, 30.162, 31.3996, 32.5611, 34.6758, 35.7636, 36.2178], 'J/(mol*K)'), + Cp0=(29.1007, 'J/(mol*K)'), + CpInf=(37.4151, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 is exact +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=7, + label="NNH", + molecule=""" +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo=ThermoData( + H298=(249.23, 'kJ/mol'), + S298=(224.169, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([34.6139, 36.2864, 38.3125, 40.4409, 44.173, 47.1274, 51.9156, 54.2885, 55.5058], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(58.2013, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=8, + label="N2H2", + molecule=""" +1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo=ThermoData( + H298=(199.98, 'kJ/mol'), + S298=(217.988, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([35.2366, 38.4647, 42.4773, 46.6858, 53.9989, 59.817, 69.3669, 74.2705, 76.9546], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + +entry( + index=9, + label="H2NN(S)", + molecule=""" +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo=ThermoData( + H298=(300.46, 'kJ/mol'), + S298=(217.902, 'J/(mol*K)'), + Tdata=([300, 400, 500, 600, 800, 1000, 1500, 2000, 2500], 'K'), + Cpdata=([36.0598, 39.5746, 43.755, 47.9949, 55.2547, 60.9869, 70.283, 74.9856, 77.5189], 'J/(mol*K)'), + Cp0=(33.2579, 'J/(mol*K)'), + CpInf=(83.1447, 'J/(mol*K)'), + Tmin=(298, 'K'), + Tmax=(2500, 'K'), + ), + shortDesc=u"""""", + longDesc=u""" +H298 from ATcT 1.124 +S298 and Cp from a CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ level of theory computation +""", +) + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +