Skip to content

HTTPS clone URL

Subversion checkout URL

You can clone with
or
.
Download ZIP
Browse files

Merge branch 'seanDB' to get @stroiano's database updates.

These changes help the import to the RMG-Py database, as used by the website.
They look OK to me, and the result of 'make test' is unchanged.
  • Loading branch information...
commit 6b39e62fc3849c789bea6944a8e4f068fa4e3709 2 parents 22438a0 + e284bb6
@rwest rwest authored
View
135 databases/RMG_database/kinetics_groups/HO2_Elimination_from_PeroxyRadical/tree.txt
@@ -2,92 +2,49 @@
//f34_ho2_elimination_from_peroxy
-L1 : R2OO
-
- L2 : R2OO_2H
-
- L3 : R2OO_2H_2H
-
- L3 : R2OO_2H_HNd
-
- L3 : R2OO_2H_HDe
- L4: CH3CH(OO)CHCH2
-
- L3 : R2OO_2H_NdNd
-
- L3 : R2OO_2H_NdDe
-
- L3 : R2OO_2H_DeDe
-
- L2 : R2OO_HNd
-
- L3 : R2OO_HNd_2H
-
- L3 : R2OO_HNd_HNd
-
- L3 : R2OO_HNd_HDe
-
- L3 : R2OO_HNd_NdNd
-
- L3 : R2OO_HNd_NdDe
-
- L3 : R2OO_HNd_DeDe
-
- L2 : R2OO_HDe
-
- L3 : R2OO_HDe_2H
-
- L3 : R2OO_HDe_HNd
-
- L3 : R2OO_HDe_HDe
-
- L3 : R2OO_HDe_NdNd
-
- L3 : R2OO_HDe_NdDe
-
- L3 : R2OO_HDe_DeDe
-
- L2 : R2OO_NdNd
-
- L3 : R2OO_NdNd_2H
-
- L3 : R2OO_NdNd_HNd
-
- L3 : R2OO_NdNd_HDe
-
- L3 : R2OO_NdNd_NdNd
-
- L3 : R2OO_NdNd_NdDe
-
- L3 : R2OO_NdNd_DeDe
-
- L2 : R2OO_NdDe
-
- L3 : R2OO_NdDe_2H
-
- L3 : R2OO_NdDe_HNd
-
- L3 : R2OO_NdDe_HDe
-
- L3 : R2OO_NdDe_NdNd
-
- L3 : R2OO_NdDe_NdDe
-
- L3 : R2OO_NdDe_DeDe
-
- L2 : R2OO_DeDe
-
- L3 : R2OO_DeDe_2H
-
- L3 : R2OO_DeDe_HNd
-
- L3 : R2OO_DeDe_HDe
-
- L3 : R2OO_DeDe_NdNd
-
- L3 : R2OO_DeDe_NdDe
-
- L3 : R2OO_DeDe_DeDe
- L2: OCOO
- L3: HOCH[OO]CH3
-
+L1: R2OO
+ L2: R2OO_2H
+ L3: R2OO_2H_2H
+ L3: R2OO_2H_HNd
+ L3: R2OO_2H_HDe
+ L4: CH3CH(OO)CHCH2
+ L3: R2OO_2H_NdNd
+ L3: R2OO_2H_NdDe
+ L3: R2OO_2H_DeDe
+ L2: R2OO_HNd
+ L3: R2OO_HNd_2H
+ L3: R2OO_HNd_HNd
+ L3: R2OO_HNd_HDe
+ L3: R2OO_HNd_NdNd
+ L3: R2OO_HNd_NdDe
+ L3: R2OO_HNd_DeDe
+ L2: R2OO_HDe
+ L3: R2OO_HDe_2H
+ L3: R2OO_HDe_HNd
+ L3: R2OO_HDe_HDe
+ L3: R2OO_HDe_NdNd
+ L3: R2OO_HDe_NdDe
+ L3: R2OO_HDe_DeDe
+ L2: R2OO_NdNd
+ L3: R2OO_NdNd_2H
+ L3: R2OO_NdNd_HNd
+ L3: R2OO_NdNd_HDe
+ L3: R2OO_NdNd_NdNd
+ L3: R2OO_NdNd_NdDe
+ L3: R2OO_NdNd_DeDe
+ L2: R2OO_NdDe
+ L3: R2OO_NdDe_2H
+ L3: R2OO_NdDe_HNd
+ L3: R2OO_NdDe_HDe
+ L3: R2OO_NdDe_NdNd
+ L3: R2OO_NdDe_NdDe
+ L3: R2OO_NdDe_DeDe
+ L2: R2OO_DeDe
+ L3: R2OO_DeDe_2H
+ L3: R2OO_DeDe_HNd
+ L3: R2OO_DeDe_HDe
+ L3: R2OO_DeDe_NdNd
+ L3: R2OO_DeDe_NdDe
+ L3: R2OO_DeDe_DeDe
+ L2: OCOO
+ L3: HOCH[OO]CH3
View
13 databases/RMG_database/kinetics_groups/H_Abstraction/comments.rst
@@ -3710,19 +3710,6 @@ MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 e
The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty
in the A parameter was MRH guess.
----------
-542 - 549
----------
-Obtained from the work of Pfaendtner and Broadbelt (DOI: 10.1002/cphc.200700161) who report both forward and reverse rate
-coefficients for ROO. + RH = ROOH + R. using CBS-QB3 with 1DHR for 8 candidate reactions. Since RMG finds the R. + ROOH to be exothermic,
-the parameters for the reverse rate were put into the library.
-
-Update August 5, 2011
-AJ updated node 543,546 and 549 (i.e. abstraction from secondary ROO-H) using values for HO2 + alkanes recommended by Aguilera-Iparraguirre et al. (J. Phys. Chem. A 2008, 112, 7047-7054)
-using the R12 method. Since RMG requires rate parameters for the reverse reaction, AJ used the recommended rates for the
-C8H17OO. + octane = C8H17OOH + octyl system (2-octyl isomers) and obtained Arrhenius fits for the reverse reactions using ChemRev software.
-The thermodynamic data required for this calculation was obtained from RMG group additivity using the ThermoDataEstimator module.
-
----------
References
----------
View
42 databases/RMG_database/kinetics_groups/H_Abstraction/rateLibrary.txt
@@ -357,34 +357,34 @@ Arrhenius_EP
//Added by AJ for low temperature aromatic oxidation (given rank 1 so that RMG will presumably prefer these rates to others that it makes up)
//Notes: AJ did not find data for ethylbenzene + O2 or ethylbenzene + OH on the NIST Kinetics databasa, so values for toluene (per H) were used instead
-533. C/H3/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 1 Tully et al. experimental data (changed to per H)
-534. C/H2/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 1 Tully et al. experimental data (changed to per H)
-535. C/H/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 1 Tully et al. experimental data (changed to per H)
-536. C/H3/Cb O_rad/NonDeO 600-1000 1.32e+11 0.0 0.0 14.08 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene) (changed to per H)
-537. C/H2/Cb O_rad/NonDeO 600-1000 1.33e+11 0.0 0.0 11.30 0 0 0 0 1 Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)
-538. C/H/Cb O_rad/NonDeO 600-1000 1.33e+11 0.0 0.0 11.30 0 0 0 0 1 Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)
-539. C/H3/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)
-540. C/H2/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)
-541. C/H/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)
+541. C/H3/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 1 Tully et al. experimental data (changed to per H)
+542. C/H2/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 1 Tully et al. experimental data (changed to per H)
+543. C/H/Cb O_pri_rad 500-1000 0.42e+13 0.0 0.0 2.59 0 0 0 0 1 Tully et al. experimental data (changed to per H)
+544. C/H3/Cb O_rad/NonDeO 600-1000 1.32e+11 0.0 0.0 14.08 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene) (changed to per H)
+545. C/H2/Cb O_rad/NonDeO 600-1000 1.33e+11 0.0 0.0 11.30 0 0 0 0 1 Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)
+546. C/H/Cb O_rad/NonDeO 600-1000 1.33e+11 0.0 0.0 11.30 0 0 0 0 1 Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)
+547. C/H3/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)
+548. C/H2/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)
+549. C/H/Cb O2b 700-1200 0.6e+12 0.0 0.0 39.71 0 0 0 0 1 Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)
//Added by AJ for ROOH + RJ = ROOJ + RH
// Previously RMG was using an averaging scheme using nodes 301-309 added above by MRH
// The nodes below are for R. + ROOH = RH + ROO
-544. ROOH_pri C_rad/H/NonDeC 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]Assumed to be same as for ROOH_sec
-545. ROOH_sec C_rad/H/NonDeC 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo
-546. ROOH_pri C_rad/H2/Cs 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]Assumed to be same as for C_rad/H/NonDeC
-547. ROOH_sec C_rad/H2/Cs 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]Assumed to be same as for C_rad/H/NonDeC
+550. ROOH_pri C_rad/H/NonDeC 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]Assumed to be same as for ROOH_sec
+551. ROOH_sec C_rad/H/NonDeC 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo
+552. ROOH_pri C_rad/H2/Cs 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]Assumed to be same as for C_rad/H/NonDeC
+553. ROOH_sec C_rad/H2/Cs 500-1000 2.51E-11 6.77 0.0 -8.60 0 0 0 0 1 [AJ]Assumed to be same as for C_rad/H/NonDeC
// The nodes below are for R1CJ(OOH)R2 + R3OOH = R1CJ(OOH)R2 + R3OO
-548. ROOH_pri C_rad/OOH/Cs/Cs 500-1000 5.066E-14 7.18 0.0 -5.27 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
-549. ROOH_sec C_rad/OOH/Cs/Cs 500-1000 5.066E-14 7.18 0.0 -5.27 0 0 0 0 1 [AJ] CBS-QB3 calculations with 1DHR corrections
+554. ROOH_pri C_rad/OOH/Cs/Cs 500-1000 5.066E-14 7.18 0.0 -5.27 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
+555. ROOH_sec C_rad/OOH/Cs/Cs 500-1000 5.066E-14 7.18 0.0 -5.27 0 0 0 0 1 [AJ] CBS-QB3 calculations with 1DHR corrections
// The nodes below are for R1C(O) + R2OOH = R1C(O)H + R2OO
-550. ROOH_pri CO_rad/NonDe 500-1000 9.569E-04 4.45 0.0 0.54 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
-551. ROOH_sec CO_rad/NonDe 500-1000 9.569E-04 4.45 0.0 0.54 0 0 0 0 1 [AJ] CBS-QB3 calculations with 1DHR corrections
+556. ROOH_pri CO_rad/NonDe 500-1000 9.569E-04 4.45 0.0 0.54 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
+557. ROOH_sec CO_rad/NonDe 500-1000 9.569E-04 4.45 0.0 0.54 0 0 0 0 1 [AJ] CBS-QB3 calculations with 1DHR corrections
// The nodes below are for R1C(O)-CJ-R2 + R3OOH = R1C(O)-C(H)R2 + R3OO
-552. ROOH_pri C_rad/H/CO/Cs 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
-553. ROOH_sec C_rad/H/CO/Cs 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] Assumed to be same as for C_rad/H2/CO
-554. ROOH_pri C_rad/H2/CO 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
-555. ROOH_sec C_rad/H2/CO 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] CBS-QB3 calculations with 1DHR corrections
+558. ROOH_pri C_rad/H/CO/Cs 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
+559. ROOH_sec C_rad/H/CO/Cs 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] Assumed to be same as for C_rad/H2/CO
+560. ROOH_pri C_rad/H2/CO 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] Assumed to be same as for ROOH_sec
+561. ROOH_sec C_rad/H2/CO 500-1000 1.73E-10 6.30 0.0 -2.14 0 0 0 0 1 [AJ] CBS-QB3 calculations with 1DHR corrections
View
313 databases/RMG_database/kinetics_groups/H_Abstraction/tree.txt
@@ -6,164 +6,165 @@
// JS, remove CO_birad to form a new family later: CO + RH -> HCO + R. Aug, 26, 2003
// f01_intermolecular_HA
-L1: X_H
- L2: H2
- L2: Cs_H
- L3: C_methane
- L3: C_pri
- L4: C/H3/Cs
- L5: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma
- L5: InChI=1/C2H6/c1-2/h1-2H3
- L4: C/H3/Cd
- L5: InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3
- L5: InChI=1/C3H6/c1-3-2/h3H,1H2,2H3
- L5: InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+
- L4: C/H3/Ct
- L4: C/H3/Cb
- L4: C/H3/CO
- L4: C/H3/O
- L3: C_sec
- L4: C/H2/NonDeC
- L5: InChI=1/C3H8/c1-3-2/h3H2,1-2H3
- L4: C/H2/NonDeO
- L5: C/H2/CsO
- L6: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha
- L5: C/H2/O2
- L4: C/H2/OneDe
- L5: C/H2/OneDeC
- L6: InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta
- L6: InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3
- L5: C/H2/OneDeO
- L4: C/H2/TwoDe
- L4: C/H2/Cb
- L3: C_ter
- L4: C/H/NonDeC
- L5: C/H/Cs3
- L6: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta
- L5: C/H/NDMustO
- L4: C/H/OneDe
- L5: C/H/Cs2
- L6: InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
- L5: C/H/ODMustO
- L4: C/H/TwoDe
- L5: C/H/Cs
- L5: C/H/TDMustO
- L4: C/H/ThreeDe
- L4: C/H/Cb
- L2: Cd_H
- L3: Cd_pri
- L3: Cd_sec
- L4: Cd/H/NonDeC
- L4: Cd/H/NonDeO
- L4: Cd/H/OneDe
- L2: Ct_H
- L2: Cb_H
- L2: CO_H
- L3: CO_pri
- L3: CO_sec
- L4: CO/H/NonDe
- L5: InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
- L4: CO/H/OneDe
- L2: O_H
- L3: O_pri
- L3: O_sec
- L4: O/H/NonDeC
- L4: O/H/NonDeO
- L5: H2O2
- L5: ROOH_pri
- L5: ROOH_sec
- L5: ROOH_ter
- L4: O/H/OneDe
- L2: Orad_O_H
+L1: X_H_or_Xrad_H
+ L2: X_H
+ L3: H2
+ L3: Cs_H
+ L4: C_methane
+ L4: C_pri
+ L5: C/H3/Cs
+ L6: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/gamma
+ L6: InChI=1/C2H6/c1-2/h1-2H3
+ L5: C/H3/Cd
+ L6: InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3
+ L6: InChI=1/C3H6/c1-3-2/h3H,1H2,2H3
+ L6: InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+
+ L5: C/H3/Ct
+ L5: C/H3/Cb
+ L5: C/H3/CO
+ L5: C/H3/O
+ L4: C_sec
+ L5: C/H2/NonDeC
+ L6: InChI=1/C3H8/c1-3-2/h3H2,1-2H3
+ L5: C/H2/NonDeO
+ L6: C/H2/CsO
+ L7: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/alpha
+ L6: C/H2/O2
+ L5: C/H2/OneDe
+ L6: C/H2/OneDeC
+ L7: InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3/beta
+ L7: InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3
+ L6: C/H2/OneDeO
+ L5: C/H2/TwoDe
+ L5: C/H2/Cb
+ L4: C_ter
+ L5: C/H/NonDeC
+ L6: C/H/Cs3
+ L7: InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/beta
+ L6: C/H/NDMustO
+ L5: C/H/OneDe
+ L6: C/H/Cs2
+ L7: InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
+ L6: C/H/ODMustO
+ L5: C/H/TwoDe
+ L6: C/H/Cs
+ L6: C/H/TDMustO
+ L5: C/H/ThreeDe
+ L5: C/H/Cb
+ L3: Cd_H
+ L4: Cd_pri
+ L4: Cd_sec
+ L5: Cd/H/NonDeC
+ L5: Cd/H/NonDeO
+ L5: Cd/H/OneDe
+ L3: Ct_H
+ L3: Cb_H
+ L3: CO_H
+ L4: CO_pri
+ L4: CO_sec
+ L5: CO/H/NonDe
+ L6: InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
+ L5: CO/H/OneDe
+ L3: O_H
+ L4: O_pri
+ L4: O_sec
+ L5: O/H/NonDeC
+ L5: O/H/NonDeO
+ L6: H2O2
+ L6: ROOH_pri
+ L6: ROOH_sec
+ L6: ROOH_ter
+ L5: O/H/OneDe
+ L3: Orad_O_H
L1: Y_rad_birad
- //L2: Y_2centeradjbirad
- //L3: O2b
- //L3: C2b
- L2: Y_1centerbirad
- //L3: CO_birad
- L3: O_atom_triplet
- L3: CH2_triplet
- L2: Y_rad
- L3: Y_2centeradjbirad
- L4: O2b
- L4: C2b
- L3: H_rad
- L3: Cs_rad
- L4: C_methyl
- L4: C_pri_rad
- L5: C_rad/H2/Cs
- L6: InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2
- L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3
- L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3
- L6: InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3
- L6: InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3
- L6: InChI=1/C2H5/c1-2/h1H2,2H3
- L5: C_rad/H2/Cd
- L6: InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3
- L6: InChI=1/C3H5/c1-3-2/h3H,1-2H2
- L5: C_rad/H2/Ct
- L5: C_rad/H2/Cb
- L5: C_rad/H2/CO
- L5: C_rad/H2/O
- L4: C_sec_rad
- L5: C_rad/H/NonDeC
- L6: InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3
- L6: InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3
- L6: InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3
- L6: InChI=1/C3H7/c1-3-2/h3H,1-2H3
- L5: C_rad/H/NonDeO
- L6: C_rad/H/CsO
- L7: InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3
- L7: InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3
- L6: C_rad/H/O2
- L5: C_rad/H/OneDe
- L6: C_rad/H/OneDeC
- L7: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c
- L7: C_rad/H/CO/Cs
- L6: C_rad/H/OneDeO
- L5: C_rad/H/TwoDe
- L4: C_ter_rad
- L5: C_rad/NonDeC
- L6: C_rad/Cs3
- L7: InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3
- L6: C_rad/NDMustO
- L7: InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3
- L7: C_rad/OOH/Cs/Cs
- L5: C_rad/OneDe
- L6: C_rad/Cs2
- L6: C_rad/ODMustO
- L5: C_rad/TwoDe
- L6: C_rad/Cs
- L6: C_rad/TDMustO
- L5: C_rad/ThreeDe
- L3: Cd_rad
- L4: Cd_pri_rad
- L5: InChI=1/C2H3/c1-2/h1H,2H2
- L5: InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3
- L4: Cd_sec_rad
- L5: Cd_rad/NonDeC
- L6: InChI=1/C3H5/c1-3-2/h1H2,2H3
- L6: InChI=1/C4H7/c1-3-4-2/h3H,1-2H3
- L5: Cd_rad/NonDeO
- L5: Cd_rad/OneDe
- L3: Ct_rad
- L3: Cb_rad
- L3: CO_rad
- L4: CO_pri_rad
- L4: CO_sec_rad
- L5: CO_rad/NonDe
- L5: CO_rad/OneDe
- L3: O_rad
- L4: O_pri_rad
- L4: O_sec_rad
- L5: O_rad/NonDeC
- L6: InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3
- L5: O_rad/NonDeO
- L6: OOCH3
- L5: O_rad/OneDe
- L6: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o
- L6: InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3
+ //L2: Y_2centeradjbirad
+ //L3: O2b
+ //L3: C2b
+ L2: Y_1centerbirad
+ //L3: CO_birad
+ L3: O_atom_triplet
+ L3: CH2_triplet
+ L2: Y_rad
+ L3: Y_2centeradjbirad
+ L4: O2b
+ L4: C2b
+ L3: H_rad
+ L3: Cs_rad
+ L4: C_methyl
+ L4: C_pri_rad
+ L5: C_rad/H2/Cs
+ L6: InChI=1/C4H9O/c1-2-3-4-5/h5H,1-4H2
+ L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,2-3H2,1H3
+ L6: InChI=1/C4H9O/c1-3-4(2)5/h4-5H,1,3H2,2H3
+ L6: InChI=1/C4H9O/c1-4(2,3)5/h5H,1H2,2-3H3
+ L6: InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3
+ L6: InChI=1/C2H5/c1-2/h1H2,2H3
+ L5: C_rad/H2/Cd
+ L6: InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3
+ L6: InChI=1/C3H5/c1-3-2/h3H,1-2H2
+ L5: C_rad/H2/Ct
+ L5: C_rad/H2/Cb
+ L5: C_rad/H2/CO
+ L5: C_rad/H2/O
+ L4: C_sec_rad
+ L5: C_rad/H/NonDeC
+ L6: InChI=1/C4H9O/c1-2-3-4-5/h2,5H,3-4H2,1H3
+ L6: InChI=1/C4H9O/c1-2-3-4-5/h3,5H,2,4H2,1H3
+ L6: InChI=1/C4H9O/c1-3-4(2)5/h3-5H,1-2H3
+ L6: InChI=1/C3H7/c1-3-2/h3H,1-2H3
+ L5: C_rad/H/NonDeO
+ L6: C_rad/H/CsO
+ L7: InChI=1/C4H9O/c1-2-3-4-5/h4-5H,2-3H2,1H3
+ L7: InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3
+ L6: C_rad/H/O2
+ L5: C_rad/H/OneDe
+ L6: C_rad/H/OneDeC
+ L7: C_rad/H/CO/Cs
+ L8: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/c
+ L6: C_rad/H/OneDeO
+ L5: C_rad/H/TwoDe
+ L4: C_ter_rad
+ L5: C_rad/NonDeC
+ L6: C_rad/Cs3
+ L7: InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3
+ L6: C_rad/NDMustO
+ L7: InChI=1/C4H9O/c1-3-4(2)5/h5H,3H2,1-2H3
+ L7: C_rad/OOH/Cs/Cs
+ L5: C_rad/OneDe
+ L6: C_rad/Cs2
+ L6: C_rad/ODMustO
+ L5: C_rad/TwoDe
+ L6: C_rad/Cs
+ L6: C_rad/TDMustO
+ L5: C_rad/ThreeDe
+ L3: Cd_rad
+ L4: Cd_pri_rad
+ L5: InChI=1/C2H3/c1-2/h1H,2H2
+ L5: InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3
+ L4: Cd_sec_rad
+ L5: Cd_rad/NonDeC
+ L6: InChI=1/C3H5/c1-3-2/h1H2,2H3
+ L6: InChI=1/C4H7/c1-3-4-2/h3H,1-2H3
+ L5: Cd_rad/NonDeO
+ L5: Cd_rad/OneDe
+ L3: Ct_rad
+ L3: Cb_rad
+ L3: CO_rad
+ L4: CO_pri_rad
+ L4: CO_sec_rad
+ L5: CO_rad/NonDe
+ L5: CO_rad/OneDe
+ L3: O_rad
+ L4: O_pri_rad
+ L4: O_sec_rad
+ L5: O_rad/NonDeC
+ L6: InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3
+ L5: O_rad/NonDeO
+ L6: OOCH3
+ L5: O_rad/OneDe
+ L6: InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3/o
+ L6: InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3
View
290 databases/RMG_database/kinetics_groups/Intra_R_Add_Endocyclic/tree.txt
@@ -5,161 +5,161 @@
// f29_intramolecular_addition_form_endocyclic_radical
L1: Rn
- L2: R3
- L3: R3_D
- L3: R3_T
- L3: R3_CO
- L2: R4
- L3: R4_S
- L4: R4_S_D
- L4: R4_S_T
- L4: R4_S_CO
- L3: R4_D
- L4: R4_D_D
- L4: R4_D_T
- L4: R4_D_CO
- L3: R4_T
- L4: R4_T_D
- L4: R4_T_T
- L4: R4_T_CO
- L3: R4_B
- L4: R4_B_D
- L4: R4_B_T
- L4: R4_B_CO
- L2: R5
- L3: R5_SS
- L4: R5_SS_D
- L4: R5_SS_T
- L4: R5_SS_CO
- L3: R5_SD
- L4: R5_SD_D
- L4: R5_SD_T
- L4: R5_SD_CO
- L3: R5_DS
- L4: R5_DS_D
- L4: R5_DS_T
- L4: R5_DS_CO
- L3: R5_DS_allenic
- L4: R5_DS_allenic_D
- L4: R5_DS_allenic_CO
- L3: R5_ST
- L4: R5_ST_D
- L4: R5_ST_T
- L4: R5_ST_CO
- L3: R5_TS
- L4: R5_TS_D
- L4: R5_TS_T
- L4: R5_TS_CO
- L3: R5_SB
- L4: R5_SB_D
- L4: R5_SB_T
- L4: R5_SB_CO
- L3: R5_BS
- L4: R5_BS_D
- L4: R5_BS_T
- L4: R5_BS_CO
- L3: R5_BB
- L4: R5_BB_D
- L4: R5_BB_T
- L4: R5_BB_CO
-// L3: R5_SDD
- L2: R6
- L3: R6_RSR
- L4: R6_SSR
- L5: R6_SSS
- L6: R6_SSS_D
- L6: R6_SSS_T
- L6: R6_SSS_CO
- L5: R6_SSM
- L6: R6_SSM_D
- L6: R6_SSM_T
- L6: R6_SSM_CO
- L4: R6_DSR
- L5: R6_DSS
- L6: R6_DSS_D
- L6: R6_DSS_T
- L6: R6_DSS_CO
- L5: R6_DSM
- L6: R6_DSM_D
- L6: R6_DSM_T
- L6: R6_DSM_CO
- L4: R6_TSR
- L5: R6_TSS
- L6: R6_TSS_D
- L6: R6_TSS_T
- L6: R6_TSS_CO
- L5: R6_TSM
- L6: R6_TSM_D
- L6: R6_TSM_T
- L6: R6_TSM_CO
- L4: R6_BSR
- L5: R6_BSS
- L6: R6_BSS_D
- L6: R6_BSS_T
- L6: R6_BSS_CO
- L5: R6_BSM
- L6: R6_BSM_D
- L6: R6_BSM_T
- L6: R6_BSM_CO
- L3: R6_SMS
- L4: R6_SMS_D
- L4: R6_SMS_T
- L4: R6_SMS_CO
- L3: R6_SBB
- L4: R6_SBB_D
- L4: R6_SBB_T
- L4: R6_SBB_CO
- L3: R6_BBS
- L4: R6_BBS_D
- L4: R6_BBS_T
- L4: R6_BBS_CO
-
+ L2: R3
+ L3: R3_D
+ L3: R3_T
+ L3: R3_CO
+ L2: R4
+ L3: R4_S
+ L4: R4_S_D
+ L4: R4_S_T
+ L4: R4_S_CO
+ L3: R4_D
+ L4: R4_D_D
+ L4: R4_D_T
+ L4: R4_D_CO
+ L3: R4_T
+ L4: R4_T_D
+ L4: R4_T_T
+ L4: R4_T_CO
+ L3: R4_B
+ L4: R4_B_D
+ L4: R4_B_T
+ L4: R4_B_CO
+ L2: R5
+ L3: R5_SS
+ L4: R5_SS_D
+ L4: R5_SS_T
+ L4: R5_SS_CO
+ L3: R5_SD
+ L4: R5_SD_D
+ L4: R5_SD_T
+ L4: R5_SD_CO
+ L3: R5_DS
+ L4: R5_DS_D
+ L4: R5_DS_T
+ L4: R5_DS_CO
+ L3: R5_DS_allenic
+ L4: R5_DS_allenic_D
+ L4: R5_DS_allenic_CO
+ L3: R5_ST
+ L4: R5_ST_D
+ L4: R5_ST_T
+ L4: R5_ST_CO
+ L3: R5_TS
+ L4: R5_TS_D
+ L4: R5_TS_T
+ L4: R5_TS_CO
+ L3: R5_SB
+ L4: R5_SB_D
+ L4: R5_SB_T
+ L4: R5_SB_CO
+ L3: R5_BS
+ L4: R5_BS_D
+ L4: R5_BS_T
+ L4: R5_BS_CO
+ L3: R5_BB
+ L4: R5_BB_D
+ L4: R5_BB_T
+ L4: R5_BB_CO
+// L3: R5_SDD
+ L2: R6
+ L3: R6_RSR
+ L4: R6_SSR
+ L5: R6_SSS
+ L6: R6_SSS_D
+ L6: R6_SSS_T
+ L6: R6_SSS_CO
+ L5: R6_SSM
+ L6: R6_SSM_D
+ L6: R6_SSM_T
+ L6: R6_SSM_CO
+ L4: R6_DSR
+ L5: R6_DSS
+ L6: R6_DSS_D
+ L6: R6_DSS_T
+ L6: R6_DSS_CO
+ L5: R6_DSM
+ L6: R6_DSM_D
+ L6: R6_DSM_T
+ L6: R6_DSM_CO
+ L4: R6_TSR
+ L5: R6_TSS
+ L6: R6_TSS_D
+ L6: R6_TSS_T
+ L6: R6_TSS_CO
+ L5: R6_TSM
+ L6: R6_TSM_D
+ L6: R6_TSM_T
+ L6: R6_TSM_CO
+ L4: R6_BSR
+ L5: R6_BSS
+ L6: R6_BSS_D
+ L6: R6_BSS_T
+ L6: R6_BSS_CO
+ L5: R6_BSM
+ L6: R6_BSM_D
+ L6: R6_BSM_T
+ L6: R6_BSM_CO
+ L3: R6_SMS
+ L4: R6_SMS_D
+ L4: R6_SMS_T
+ L4: R6_SMS_CO
+ L3: R6_SBB
+ L4: R6_SBB_D
+ L4: R6_SBB_T
+ L4: R6_SBB_CO
+ L3: R6_BBS
+ L4: R6_BBS_D
+ L4: R6_BBS_T
+ L4: R6_BBS_CO
+
L1: multiplebond_intra
L2: doublebond_intra
L3: doublebond_intra_pri
- L4: doublebond_intra_pri_2H
- L4: doublebond_intra_pri_HNd
- L4: doublebond_intra_pri_HDe
- L4: doublebond_intra_pri_NdNd
- L4: doublebond_intra_pri_NdDe
- L4: doublebond_intra_pri_DeDe
+ L4: doublebond_intra_pri_2H
+ L4: doublebond_intra_pri_HNd
+ L4: doublebond_intra_pri_HDe
+ L4: doublebond_intra_pri_NdNd
+ L4: doublebond_intra_pri_NdDe
+ L4: doublebond_intra_pri_DeDe
L3: doublebond_intra_secNd
- L4: doublebond_intra_secNd_2H
- L4: doublebond_intra_secNd_HNd
- L4: doublebond_intra_secNd_HDe
- L4: doublebond_intra_secNd_NdNd
- L4: doublebond_intra_secNd_NdDe
- L4: doublebond_intra_secNd_DeDe
+ L4: doublebond_intra_secNd_2H
+ L4: doublebond_intra_secNd_HNd
+ L4: doublebond_intra_secNd_HDe
+ L4: doublebond_intra_secNd_NdNd
+ L4: doublebond_intra_secNd_NdDe
+ L4: doublebond_intra_secNd_DeDe
L3: doublebond_intra_secDe
- L4: doublebond_intra_secDe_2H
- L4: doublebond_intra_secDe_HNd
- L4: doublebond_intra_secDe_HDe
- L4: doublebond_intra_secDe_NdNd
- L4: doublebond_intra_secDe_NdDe
- L4: doublebond_intra_secDe_DeDe
- L2: triplebond_intra
+ L4: doublebond_intra_secDe_2H
+ L4: doublebond_intra_secDe_HNd
+ L4: doublebond_intra_secDe_HDe
+ L4: doublebond_intra_secDe_NdNd
+ L4: doublebond_intra_secDe_NdDe
+ L4: doublebond_intra_secDe_DeDe
+ L2: triplebond_intra
L3: triplebond_intra_H
L3: triplebond_intra_Nd
L3: triplebond_intra_De
- L2: carbonyl_intra
+ L2: carbonyl_intra
L3: carbonyl_intra_H
L3: carbonyl_intra_Nd
L3: carbonyl_intra_De
L1: radadd_intra
- L2: radadd_intra_cs
- L3: radadd_intra_cs2H
- L3: radadd_intra_csHNd
- L3: radadd_intra_csHDe
- L3: radadd_intra_csNdNd
- L3: radadd_intra_csNdDe
- L3: radadd_intra_csDeDe
- L2: radadd_intra_cdsingle
- L3: radadd_intra_cdsingleH
- L3: radadd_intra_cdsingleNd
- L3: radadd_intra_cdsingleDe
- L2: radadd_intra_cddouble
- L2: radadd_intra_CO
- L2: radadd_intra_O
- L2: radadd_intra_Cb
- L2: radadd_intra_Ct
+ L2: radadd_intra_cs
+ L3: radadd_intra_cs2H
+ L3: radadd_intra_csHNd
+ L3: radadd_intra_csHDe
+ L3: radadd_intra_csNdNd
+ L3: radadd_intra_csNdDe
+ L3: radadd_intra_csDeDe
+ L2: radadd_intra_cdsingle
+ L3: radadd_intra_cdsingleH
+ L3: radadd_intra_cdsingleNd
+ L3: radadd_intra_cdsingleDe
+ L2: radadd_intra_cddouble
+ L2: radadd_intra_CO
+ L2: radadd_intra_O
+ L2: radadd_intra_Cb
+ L2: radadd_intra_Ct
View
448 databases/RMG_database/kinetics_groups/Intra_R_Add_Exocyclic/tree.txt
@@ -3,246 +3,246 @@
// f27_intramolecular addition to form exocyclic radical
L1: Rn
- L2: R4
- L3: R4_S
- L4: R4_S_D
- L4: R4_S_T
- L4: R4_S_CO
- L3: R4_D
- L4: R4_D_D
- L4: R4_D_T
- L4: R4_D_CO
- L3: R4_T
- L4: R4_T_D
- L4: R4_T_T
- L4: R4_T_CO
- L3: R4_B
- L4: R4_B_D
- L4: R4_B_T
- L4: R4_B_CO
- L2: R5
- L3: R5_SS
- L4: R5_SS_D
- L4: R5_SS_T
- L4: R5_SS_CO
- L3: R5_SD
- L4: R5_SD_D
- L4: R5_SD_T
- L4: R5_SD_CO
- L3: R5_DS
- L4: R5_DS_D
- L4: R5_DS_T
- L4: R5_DS_CO
- L3: R5_ST
- L4: R5_ST_D
- L4: R5_ST_T
- L4: R5_ST_CO
- L3: R5_TS
- L4: R5_TS_D
- L4: R5_TS_T
- L4: R5_TS_CO
- L3: R5_SB
- L4: R5_SB_D
- L4: R5_SB_T
- L4: R5_SB_CO
- L3: R5_BS
- L4: R5_BS_D
- L4: R5_BS_T
- L4: R5_BS_CO
- L2: R6
- L3: R6_RSR
- L4: R6_SSR
- L5: R6_SSS
- L6: R6_SSS_D
- L6: R6_SSS_T
- L6: R6_SSS_CO
- L5: R6_SSM
- L6: R6_SSM_D
- L6: R6_SSM_T
- L6: R6_SSM_CO
- L4: R6_DSR
- L5: R6_DSS
- L6: R6_DSS_D
- L6: R6_DSS_T
- L6: R6_DSS_CO
- L5: R6_DSM
- L6: R6_DSM_D
- L6: R6_DSM_T
- L6: R6_DSM_CO
- L4: R6_TSR
- L5: R6_TSS
- L6: R6_TSS_D
- L6: R6_TSS_T
- L6: R6_TSS_CO
- L5: R6_TSM
- L6: R6_TSM_D
- L6: R6_TSM_T
- L6: R6_TSM_CO
- L4: R6_BSR
- L5: R6_BSS
- L6: R6_BSS_D
- L6: R6_BSS_T
- L6: R6_BSS_CO
- L5: R6_BSM
- L6: R6_BSM_D
- L6: R6_BSM_T
- L6: R6_BSM_CO
- L3: R6_SMS
- L4: R6_SMS_D
- L4: R6_SMS_T
- L4: R6_SMS_CO
- L3: R6_SBB
- L4: R6_SBB_D
- L4: R6_SBB_T
- L4: R6_SBB_CO
- L3: R6_BBS
- L4: R6_BBS_D
- L4: R6_BBS_T
- L4: R6_BBS_CO
-L2: R7
- L3: R7_RSSR
- L4: R7_SSSR
- L5: R7_SSSS
- L6: R7_SSSS_D
- L6: R7_SSSS_T
- L6: R7_SSSS_CO
- L5: R7_SSSM
- L6: R7_SSSM_D
- L6: R7_SSSM_T
- L6: R7_SSSM_CO
- L4: R7_DSSR
- L5: R7_DSSS
- L6: R7_DSSS_D
- L6: R7_DSSS_T
- L6: R7_DSSS_CO
- L5: R7_DSSM
- L6: R7_DSSM_D
- L6: R7_DSSM_T
- L6: R7_DSSM_CO
- L4: R7_TSSR
- L5: R7_TSSS
- L6: R7_TSSS_D
- L6: R7_TSSS_T
- L6: R7_TSSS_CO
- L5: R7_TSSM
- L6: R7_TSSM_D
- L6: R7_TSSM_T
- L6: R7_TSSM_CO
- L4: R7_BSSR
- L5: R7_BSSS
- L6: R7_BSSS_D
- L6: R7_BSSS_T
- L6: R7_BSSS_CO
- L5: R7_BSSM
- L6: R7_BSSM_D
- L6: R7_BSSM_T
- L6: R7_BSSM_CO
+ L2: R4
+ L3: R4_S
+ L4: R4_S_D
+ L4: R4_S_T
+ L4: R4_S_CO
+ L3: R4_D
+ L4: R4_D_D
+ L4: R4_D_T
+ L4: R4_D_CO
+ L3: R4_T
+ L4: R4_T_D
+ L4: R4_T_T
+ L4: R4_T_CO
+ L3: R4_B
+ L4: R4_B_D
+ L4: R4_B_T
+ L4: R4_B_CO
+ L2: R5
+ L3: R5_SS
+ L4: R5_SS_D
+ L4: R5_SS_T
+ L4: R5_SS_CO
+ L3: R5_SD
+ L4: R5_SD_D
+ L4: R5_SD_T
+ L4: R5_SD_CO
+ L3: R5_DS
+ L4: R5_DS_D
+ L4: R5_DS_T
+ L4: R5_DS_CO
+ L3: R5_ST
+ L4: R5_ST_D
+ L4: R5_ST_T
+ L4: R5_ST_CO
+ L3: R5_TS
+ L4: R5_TS_D
+ L4: R5_TS_T
+ L4: R5_TS_CO
+ L3: R5_SB
+ L4: R5_SB_D
+ L4: R5_SB_T
+ L4: R5_SB_CO
+ L3: R5_BS
+ L4: R5_BS_D
+ L4: R5_BS_T
+ L4: R5_BS_CO
+ L2: R6
+ L3: R6_RSR
+ L4: R6_SSR
+ L5: R6_SSS
+ L6: R6_SSS_D
+ L6: R6_SSS_T
+ L6: R6_SSS_CO
+ L5: R6_SSM
+ L6: R6_SSM_D
+ L6: R6_SSM_T
+ L6: R6_SSM_CO
+ L4: R6_DSR
+ L5: R6_DSS
+ L6: R6_DSS_D
+ L6: R6_DSS_T
+ L6: R6_DSS_CO
+ L5: R6_DSM
+ L6: R6_DSM_D
+ L6: R6_DSM_T
+ L6: R6_DSM_CO
+ L4: R6_TSR
+ L5: R6_TSS
+ L6: R6_TSS_D
+ L6: R6_TSS_T
+ L6: R6_TSS_CO
+ L5: R6_TSM
+ L6: R6_TSM_D
+ L6: R6_TSM_T
+ L6: R6_TSM_CO
+ L4: R6_BSR
+ L5: R6_BSS
+ L6: R6_BSS_D
+ L6: R6_BSS_T
+ L6: R6_BSS_CO
+ L5: R6_BSM
+ L6: R6_BSM_D
+ L6: R6_BSM_T
+ L6: R6_BSM_CO
+ L3: R6_SMS
+ L4: R6_SMS_D
+ L4: R6_SMS_T
+ L4: R6_SMS_CO
+ L3: R6_SBB
+ L4: R6_SBB_D
+ L4: R6_SBB_T
+ L4: R6_SBB_CO
+ L3: R6_BBS
+ L4: R6_BBS_D
+ L4: R6_BBS_T
+ L4: R6_BBS_CO
+ L2: R7
+ L3: R7_RSSR
+ L4: R7_SSSR
+ L5: R7_SSSS
+ L6: R7_SSSS_D
+ L6: R7_SSSS_T
+ L6: R7_SSSS_CO
+ L5: R7_SSSM
+ L6: R7_SSSM_D
+ L6: R7_SSSM_T
+ L6: R7_SSSM_CO
+ L4: R7_DSSR
+ L5: R7_DSSS
+ L6: R7_DSSS_D
+ L6: R7_DSSS_T
+ L6: R7_DSSS_CO
+ L5: R7_DSSM
+ L6: R7_DSSM_D
+ L6: R7_DSSM_T
+ L6: R7_DSSM_CO
+ L4: R7_TSSR
+ L5: R7_TSSS
+ L6: R7_TSSS_D
+ L6: R7_TSSS_T
+ L6: R7_TSSS_CO
+ L5: R7_TSSM
+ L6: R7_TSSM_D
+ L6: R7_TSSM_T
+ L6: R7_TSSM_CO
+ L4: R7_BSSR
+ L5: R7_BSSS
+ L6: R7_BSSS_D
+ L6: R7_BSSS_T
+ L6: R7_BSSS_CO
+ L5: R7_BSSM
+ L6: R7_BSSM_D
+ L6: R7_BSSM_T
+ L6: R7_BSSM_CO
L3: R7_RSMS
- L4: R7_SSMS
- L5: R7_SSMS_D
- L5: R7_SSMS_T
- L5: R7_SSMS_CO
- L4: R7_DSMS
- L5: R7_DSMS_D
- L5: R7_DSMS_T
- L5: R7_DSMS_CO
- L4: R7_TSMS
- L5: R7_TSMS_D
- L5: R7_TSMS_T
- L5: R7_TSMS_CO
- L4: R7_BSMS
- L5: R7_BSMS_D
- L5: R7_BSMS_T
- L5: R7_BSMS_CO
+ L4: R7_SSMS
+ L5: R7_SSMS_D
+ L5: R7_SSMS_T
+ L5: R7_SSMS_CO
+ L4: R7_DSMS
+ L5: R7_DSMS_D
+ L5: R7_DSMS_T
+ L5: R7_DSMS_CO
+ L4: R7_TSMS
+ L5: R7_TSMS_D
+ L5: R7_TSMS_T
+ L5: R7_TSMS_CO
+ L4: R7_BSMS
+ L5: R7_BSMS_D
+ L5: R7_BSMS_T
+ L5: R7_BSMS_CO
L3: R7_SMSR
- L4: R7_SMSS
+ L4: R7_SMSS
L5: R7_SMSS_D
L5: R7_SMSS_T
L5: R7_SMSS_CO
- L4: R7_SMSM
+ L4: R7_SMSM
L5: R7_SMSM_D
L5: R7_SMSM_T
L5: R7_SMSM_CO
L3: R7_BBSR
- L4: R7_BBSS
- L5: R7_BBSS_D
- L5: R7_BBSS_T
- L5: R7_BBSS_CO
- L4: R7_BBSM
- L5: R7_BBSM_D
- L5: R7_BBSM_T
- L5: R7_BBSM_CO
+ L4: R7_BBSS
+ L5: R7_BBSS_D
+ L5: R7_BBSS_T
+ L5: R7_BBSS_CO
+ L4: R7_BBSM
+ L5: R7_BBSM_D
+ L5: R7_BBSM_T
+ L5: R7_BBSM_CO
L3: R7_RSBB
- L4: R7_SSBB
- L5: R7_SSBB_D
- L5: R7_SSBB_T
- L5: R7_SSBB_CO
- L4: R7_DSBB
- L5: R7_DSBB_D
- L5: R7_DSBB_T
- L5: R7_DSBB_CO
- L4: R7_TSBB
- L5: R7_TSBB_D
- L5: R7_TSBB_T
- L5: R7_TSBB_CO
- L4: R7_BSBB
- L5: R7_BSBB_D
- L5: R7_BSBB_T
- L5: R7_BSBB_CO
+ L4: R7_SSBB
+ L5: R7_SSBB_D
+ L5: R7_SSBB_T
+ L5: R7_SSBB_CO
+ L4: R7_DSBB
+ L5: R7_DSBB_D
+ L5: R7_DSBB_T
+ L5: R7_DSBB_CO
+ L4: R7_TSBB
+ L5: R7_TSBB_D
+ L5: R7_TSBB_T
+ L5: R7_TSBB_CO
+ L4: R7_BSBB
+ L5: R7_BSBB_D
+ L5: R7_BSBB_T
+ L5: R7_BSBB_CO
L3: R7_SBBS
- L4: R7_SBBS_D
- L4: R7_SBBS_T
- L4: R7_SBBS_CO
-
+ L4: R7_SBBS_D
+ L4: R7_SBBS_T
+ L4: R7_SBBS_CO
+
L1: multiplebond_intra
L2: doublebond_intra
- L3: doublebond_intra_2H
- L4: doublebond_intra_2H_pri
- L4: doublebond_intra_2H_secNd
- L4: doublebond_intra_2H_secDe
- L3: doublebond_intra_HNd
- L4: doublebond_intra_HNd_pri
- L4: doublebond_intra_HNd_secNd
- L4: doublebond_intra_HNd_secDe
- L3: doublebond_intra_HDe
- L4: doublebond_intra_HDe_pri
- L4: doublebond_intra_HDe_secNd
- L4: doublebond_intra_HDe_secDe
- L3: doublebond_intra_NdNd
- L4: doublebond_intra_NdNd_pri
- L4: doublebond_intra_NdNd_secNd
- L4: doublebond_intra_NdNd_secDe
- L3: doublebond_intra_NdDe
- L4: doublebond_intra_NdDe_pri
- L4: doublebond_intra_NdDe_secNd
- L4: doublebond_intra_NdDe_secDe
- L3: doublebond_intra_DeDe
- L4: doublebond_intra_DeDe_pri
- L4: doublebond_intra_DeDe_secNd
- L4: doublebond_intra_DeDe_secDe
- L2: triplebond_intra
+ L3: doublebond_intra_2H
+ L4: doublebond_intra_2H_pri
+ L4: doublebond_intra_2H_secNd
+ L4: doublebond_intra_2H_secDe
+ L3: doublebond_intra_HNd
+ L4: doublebond_intra_HNd_pri
+ L4: doublebond_intra_HNd_secNd
+ L4: doublebond_intra_HNd_secDe
+ L3: doublebond_intra_HDe
+ L4: doublebond_intra_HDe_pri
+ L4: doublebond_intra_HDe_secNd
+ L4: doublebond_intra_HDe_secDe
+ L3: doublebond_intra_NdNd
+ L4: doublebond_intra_NdNd_pri
+ L4: doublebond_intra_NdNd_secNd
+ L4: doublebond_intra_NdNd_secDe
+ L3: doublebond_intra_NdDe
+ L4: doublebond_intra_NdDe_pri
+ L4: doublebond_intra_NdDe_secNd
+ L4: doublebond_intra_NdDe_secDe
+ L3: doublebond_intra_DeDe
+ L4: doublebond_intra_DeDe_pri
+ L4: doublebond_intra_DeDe_secNd
+ L4: doublebond_intra_DeDe_secDe
+ L2: triplebond_intra
L3: triplebond_intra_H
L3: triplebond_intra_Nd
L3: triplebond_intra_De
- L2: carbonylbond_intra
+ L2: carbonylbond_intra
L3: carbonylbond_intra_H
L3: carbonylbond_intra_Nd
L3: carbonylbond_intra_De
-
- L1: radadd_intra
- L2: radadd_intra_cs
- L3: radadd_intra_cs2H
- L3: radadd_intra_csHNd
- L3: radadd_intra_csHDe
- L3: radadd_intra_csNdNd
- L3: radadd_intra_csNdDe
- L3: radadd_intra_csDeDe
- L2: radadd_intra_cdsingle
- L3: radadd_intra_cdsingleH
- L3: radadd_intra_cdsingleNd
- L3: radadd_intra_cdsingleDe
- L2: radadd_intra_cddouble
- L2: radadd_intra_CO
- L2: radadd_intra_O
- L2: radadd_intra_Cb
- L2: radadd_intra_Ct
+
+L1: radadd_intra
+ L2: radadd_intra_cs
+ L3: radadd_intra_cs2H
+ L3: radadd_intra_csHNd
+ L3: radadd_intra_csHDe
+ L3: radadd_intra_csNdNd
+ L3: radadd_intra_csNdDe
+ L3: radadd_intra_csDeDe
+ L2: radadd_intra_cdsingle
+ L3: radadd_intra_cdsingleH
+ L3: radadd_intra_cdsingleNd
+ L3: radadd_intra_cdsingleDe
+ L2: radadd_intra_cddouble
+ L2: radadd_intra_CO
+ L2: radadd_intra_O
+ L2: radadd_intra_Cb
+ L2: radadd_intra_Ct
View
58 databases/RMG_database/kinetics_groups/intra_H_migration/rateLibrary.txt
@@ -224,35 +224,35 @@ Arrhenius_EP
824 R7H_OOCs4 O_rad_out Cs_H_out_2H 300-1500 9.06E+04 1.51 0 19.95 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH
825 R7H_OOCs4 O_rad_out Cs_H_out_H/NonDeC 300-1500 1.37E+06 0.99 0 18.17 0 0 0 0 2 Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH
826 R7H_OOCs4 O_rad_out Others-Cs_H_out_Cs2 300-1500 5.62E+05 1.09 0 14.28 0 0 0 0 2
-827 Others-R2H_S C_rad_out_2H Cs_H_out_H/(CCCOOH) 300-1500 4.07E+09 0.99 0 37.33 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-828 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCCOOH) 300-1500 6.70E+08 1.15 0 39.04 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-829 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/(CCCOOH) 300-1500 3.56E+07 1.53 0 40.58 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-830 Others-R2H_S C_rad_out_2H Cs_H_out_H/((C/C)CCOOH) 300-1500 2.83E+11 0.45 0 35.92 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-831 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)CCOOH) 300-1500 6.89E+10 0.43 0 38.88 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-832 Others-R2H_S C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 5.87E+08 1.28 0 36.70 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-833 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.75E+08 1.29 0 37.93 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-834 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 2.14E+08 1.42 0 38.71 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
-835 Others-R2H_S C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 4.28E+09 1.12 0 34.69 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-836 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53E+10 0.68 0 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-837 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 1.24E+09 1.11 0 39.38 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-838 Others-R3H_SS C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 6.02E+08 1.11 0 36.56 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-839 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.63E+07 1.54 0 37.27 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-840 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 3.13E+05 2.04 0 36.64 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-841 Others-R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 6.95E+09 0.79 0 34.71 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-842 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53E+10 0.68 0 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-843 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 4.44E+09 0.8 0 35.84 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-844 Others-R3H_SS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 1.51E+08 1.16 0 36.24 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
-845 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 1.37E+07 1.36 0 37.15 0 0 0 0 2
-846 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 4.08E+06 1.55 0 36.68 0 0 0 0 2
-847 Others-R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 4.69E+09 0.68 0 34.81 0 0 0 0 2
-848 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 5.18E+08 0.87 0 36.12 0 0 0 0 2
-849 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.07E+07 1.37 0 35.66 0 0 0 0 2
-8441 R4H_SSS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 8.73E+06 1.13 0 18.93 0 0 0 0 2
-8451 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 6.95E+05 1.38 0 19.67 0 0 0 0 2
-8461 R4H_SSS Others-C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 1.74E+04 1.89 0 18.51 0 0 0 0 2
-8471 R4H_SSS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 1.09E+09 0.55 0 17.43 0 0 0 0 2
-8481 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 7.86E+07 0.84 0 15.38 0 0 0 0 2
-8491 R4H_SSS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.05E+06 1.39 0 16.19 0 0 0 0 2
+//827 Others-R2H_S C_rad_out_2H Cs_H_out_H/(CCCOOH) 300-1500 4.07E+09 0.99 0 37.33 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//828 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCCOOH) 300-1500 6.70E+08 1.15 0 39.04 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//829 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/(CCCOOH) 300-1500 3.56E+07 1.53 0 40.58 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//830 Others-R2H_S C_rad_out_2H Cs_H_out_H/((C/C)CCOOH) 300-1500 2.83E+11 0.45 0 35.92 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//831 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)CCOOH) 300-1500 6.89E+10 0.43 0 38.88 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//832 Others-R2H_S C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 5.87E+08 1.28 0 36.70 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//833 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.75E+08 1.29 0 37.93 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//834 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 2.14E+08 1.42 0 38.71 0 0 0 0 2 CBS-QB3 calculations (Catherina Wijaya).
+//835 Others-R2H_S C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 4.28E+09 1.12 0 34.69 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//836 Others-R2H_S C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53E+10 0.68 0 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//837 Others-R2H_S Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 1.24E+09 1.11 0 39.38 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//838 Others-R3H_SS C_rad_out_2H Cs_H_out_H/(CCOOH) 300-1500 6.02E+08 1.11 0 36.56 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//839 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(CCOOH) 300-1500 1.63E+07 1.54 0 37.27 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//840 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/(CCOOH) 300-1500 3.13E+05 2.04 0 36.64 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//841 Others-R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)COOH) 300-1500 6.95E+09 0.79 0 34.71 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//842 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)COOH) 300-1500 3.53E+10 0.68 0 37.43 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//843 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)COOH) 300-1500 4.44E+09 0.8 0 35.84 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//844 Others-R3H_SS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 1.51E+08 1.16 0 36.24 0 0 0 0 2 Sumathy's CBS-QB3 calculations.
+//845 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 1.37E+07 1.36 0 37.15 0 0 0 0 2
+//846 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 4.08E+06 1.55 0 36.68 0 0 0 0 2
+//847 Others-R3H_SS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 4.69E+09 0.68 0 34.81 0 0 0 0 2
+//848 Others-R3H_SS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 5.18E+08 0.87 0 36.12 0 0 0 0 2
+//849 Others-R3H_SS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.07E+07 1.37 0 35.66 0 0 0 0 2
+//8441 R4H_SSS C_rad_out_2H Cs_H_out_H/(COOH) 300-1500 8.73E+06 1.13 0 18.93 0 0 0 0 2
+//8451 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/(COOH) 300-1500 6.95E+05 1.38 0 19.67 0 0 0 0 2
+//8461 R4H_SSS Others-C_rad_out_Cs2 Cs_H_out_H/(COOH) 300-1500 1.74E+04 1.89 0 18.51 0 0 0 0 2
+//8471 R4H_SSS C_rad_out_2H Cs_H_out_H/((C/C)OOH) 300-1500 1.09E+09 0.55 0 17.43 0 0 0 0 2
+//8481 R4H_SSS C_rad_out_H/NonDeC Cs_H_out_H/((C/C)OOH) 300-1500 7.86E+07 0.84 0 15.38 0 0 0 0 2
+//8491 R4H_SSS Others-C_rad_out_Cs2 Cs_H_out_H/((C/C)OOH) 300-1500 1.05E+06 1.39 0 16.19 0 0 0 0 2
//From 850 to 869 added by Sandeep. The rate rules are from DFT/CBSB7 level of calculations.
850 R3H_SS_OC O_rad_out Cs_H_out_H/NonDeO 300-1500 3.00e8 1.23 0 36.85 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations.
851 R3H_SS_OC O_rad_out Cs_H_out_NDMustO 300-1500 3.00e8 1.23 0 36.85 0 0 0 0 3 Sandeep's DFT/CBSB7 level of calculations.
Please sign in to comment.
Something went wrong with that request. Please try again.