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Caleb's modifications to thermo groups
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connie committed Apr 22, 2015
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Showing 11 changed files with 167 additions and 31 deletions.
4 changes: 2 additions & 2 deletions databases/RMG_database/thermo_groups/15_Library.txt 100644 → 100755
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Expand Up @@ -6,5 +6,5 @@
2 Cs(Cs(CsCsCs)Cs(CsCsCs)RR) 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) two 1,5 interactions
3 Os(Cs(CsCsCs)Cs(CsCsR)) 3.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) one 1,5 interaction
4 Os(Cs(CsCsCs)Cs(CsCsCs)) 7.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) two 1,5 interactions
5 Ss(Cs(CsCsCs)Cs(CsCsR)) 2.6 -5.2 -0.9 -1.1 -1.1 -0.9 -0.6 -0.4 -0.5 0 0 0 //S(QT) one 1,5 interaction
6 Ss(Cs(CsCsCs)Cs(CsCsCs)) 5.7 -1.7 -1.0 -1.0 -0.8 -0.7 -0.6 -0.7 -1.0 0 0 0 //S(QQ) two 1,5 interactions
5 Ss(Cs(CsCsCs)Cs(CsCsR)) 3.1 -1.9 -0.1 -0.2 -0.1 0.0 0.2 0.1 -0.2 0 0 0 //S(QT) one 1,5 interaction
6 Ss(Cs(CsCsCs)Cs(CsCsCs)) 5.7 -1.7 -1.0 -1.0 -0.8 -0.7 -0.6 -0.7 -1.0 0 0 0 //S(QQ) two 1,5 interactions
31 changes: 29 additions & 2 deletions databases/RMG_database/thermo_groups/Gauche_Dictionary.txt 100644 → 100755
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@@ -1,8 +1,8 @@
//P = primary Cs, S=secondary Cs, T=tertiary Cs, Q=quarternary Cs where n-ary Cs refers to a Cs bonded to n other Cs atoms
//notation in comments x(y1...yn) refers to central atom of type x, with ligands of type yi

CsOsCd
1 * {Cs,Os,Cd} 0
CsOsCdSs
1 * {Cs,Os,Cd,Ss} 0

Cs(RRRR) //"zeroary" (methane, or bonded to all non-Cs atoms)
1 * Cs 0
Expand Down Expand Up @@ -1384,3 +1384,30 @@ Cd(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ)
9 Cs 0 {4,S}
10 Cs 0 {4,S}


Ss(RR)
1 * Ss 0

Ss(CsR)
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 {Cd,Cdd,Ct,Cb,Cbf,Os,CO,H} 0 {1,S}

Ss(CsH)
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 H 0 {1,S}

Ss(Cs(CsHH)H)
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S} {4,S} {5,S} {6,S}
3 H 0 {1,S}
4 H 0 {2,S}
5 H 0 {2,S}
6 Cs 0 {2,S}

Ss(CsCs)
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 Cs 0 {1,S}

13 changes: 12 additions & 1 deletion databases/RMG_database/thermo_groups/Gauche_Library.txt 100644 → 100755
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Expand Up @@ -14,7 +14,7 @@
//a single gauche correction is worth 0.8 kcal/mol for alkanes and 0.5 kcal/mol for ethers (cf. Benson, Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2nd Edition, 1976. and Cohen and Benson, Chem. Rev. 93 (1993) 2419)
//for alkenes, the value of 0.5 kcal/mol is used and the counting scheme discussed in Benson, Cruickshank, Golden, Haugen, O'Neal, Rodgers, Shaw, and Walsh, Chemical Reviews, 1969, 69, 279, (including neglecting gauche for "secondary" Cs) was used

0 CsOsCd 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0
0 CsOsCdSs 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0
1 Cs(RRRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //"zeroary" (e.g. methane)
2 Cs(CsRRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(P)
3 Cs(Cs(CsRR)RRR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //P(S)
Expand Down Expand Up @@ -110,3 +110,14 @@
93 Cd(Cs(CsCsCs)Cs(CsRR)) 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QS) 2 GI
94 Cd(Cs(CsCsCs)Cs(CsCsR)) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QT) 4 GI
95 Cd(Cs(CsCsCs)Cs(CsCsCs)) 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0 //S(QQ) 4 GI


// Toegevoegd AG Vandeputte 28/03/2011
// E�n gauchecorrectie in rekening brengen voor zwavelcomponenten

96 Ss(RR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0
97 Ss(CsR) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0
98 Ss(CsH) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0
99 Ss(Cs(CsHH)H) -0.97 -1.01 0.33 0.62 0.67 0.59 0.38 0.21 -0.01 0 0 0
100 Ss(CsCs) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 0 0

10 changes: 8 additions & 2 deletions databases/RMG_database/thermo_groups/Gauche_Tree.txt 100644 → 100755
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Expand Up @@ -2,7 +2,7 @@
//P = primary Cs, S=secondary Cs, T=tertiary Cs, Q=quarternary Cs where n-ary Cs refers to a Cs bonded to n other Cs atoms
//notation in comments x(y1...yn) refers to central atom of type x, with ligands of type yi
//here, R refers to R!Cs
L0: CsOsCd
L0: CsOsCdSs
L1: Cs(RRRR) //"zeroary" (e.g. methane)
L2: Cs(CsRRR) //P(P)
L3: Cs(Cs(CsRR)RRR) //P(S)
Expand Down Expand Up @@ -97,4 +97,10 @@ L1: Cd(CsCs) //S(PP)
L2: Cd(Cs(CsCsCs)Cs) //S(QP)
L2: Cd(Cs(CsCsCs)Cs(CsRR)) //S(QS)
L2: Cd(Cs(CsCsCs)Cs(CsCsR)) //S(QT)
L2: Cd(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ)
L2: Cd(Cs(CsCsCs)Cs(CsCsCs)) //S(QQ)
L1: Ss(RR)
L2: Ss(CsR)
L3: Ss(CsH)
L4: Ss(Cs(CsHH)H)
L2: Ss(CsCs)

47 changes: 47 additions & 0 deletions databases/RMG_database/thermo_groups/Group_Dictionary.txt
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Expand Up @@ -167,6 +167,11 @@
2 Od 0 {1,D}
3 Od 0 {1,D}

Cdd-OdSd
1 * Cdd 0 {2,D} {3,D}
2 Od 0 {1,D}
3 Sd 0 {1,D}

Cdd-CdOd
1 * Cdd 0 {2,D} {3,D}
2 C 0 {1,D}
Expand Down Expand Up @@ -8552,6 +8557,20 @@
4 Ss 0 {1,S}
5 H 0 {1,S}

Cs-CCOsSs
1 * Cs 0 {2,S} {3,S} {4,S} {5,S}
2 C 0 {1,S}
3 C 0 {1,S}
4 Os 0 {1,S}
5 Ss 0 {1,S}

Cs-CsCsOsSs
1 * Cs 0 {2,S} {3,S} {4,S} {5,S}
2 Cs 0 {1,S}
3 Cs 0 {1,S}
4 Os 0 {1,S}
5 Ss 0 {1,S}

Cs-COsOsSs
1 * Cs 0 {2,S} {3,S} {4,S} {5,S}
2 C 0 {1,S}
Expand Down Expand Up @@ -15524,6 +15543,12 @@
2 Cs 0 {1,S}
3 CO 0 {1,S}

Os-Cs(Cds-Sd)
1 * Os 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 Cd 0 {1,S} {4,D}
4 Sd 0 {3,D}

Os-Cs(Cds-Cd)
1 * Os 0 {2,S} {3,S}
2 Cs 0 {1,S}
Expand Down Expand Up @@ -15675,12 +15700,22 @@
2 Cs 0 {1,S}
3 Cd 0 {1,S}

Ss-CsCO
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 CO 0 {1,S}

Ss-C=SCs
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 Cd 0 {1,S} {4,D}
4 Sd 0 {3,D}

Ss-CsCd
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
3 CO 0 {1,S}

Ss-CsCt
1 * Ss 0 {2,S} {3,S}
2 Cs 0 {1,S}
Expand Down Expand Up @@ -15759,12 +15794,24 @@ CO-CsSs
3 Ss 0 {1,S}
4 Cs 0 {1,S}

CO-OsSs
1 * C 0 {2,D} {3,S} {4,S}
2 Od 0 {1,D}
3 Os 0 {1,S}
4 Ss 0 {1,S}

CS-OsH
1 * C 0 {2,D} {3,S} {4,S}
2 Sd 0 {1,D}
3 Os 0 {1,S}
4 H 0 {1,S}

CS-OsOs
1 * C 0 {2,D} {3,S} {4,S}
2 Sd 0 {1,D}
3 Os 0 {1,S}
4 Os 0 {1,S}

CS-CsOs
1 * C 0 {2,D} {3,S} {4,S}
2 Sd 0 {1,D}
Expand Down
28 changes: 16 additions & 12 deletions databases/RMG_database/thermo_groups/Group_Library.txt 100644 → 100755
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Expand Up @@ -1218,18 +1218,22 @@
1206 C=S-CsSs 21.35 14.52 7.40 8.38 9.16 9.80 10.72 11.25 11.66 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2010

// S-C-O Groups, added by CAC
1451 Cs-OsSsHH -9.05 6.82 8.55 8.91 8.50 7.79 6.37 5.31 3.93 0 0 0 CBS-QB3 1DHR CAC
1452 Cs-CsOsSsH -10.28 -17.78 8.90 10.48 11.12 11.27 11.29 11.31 11.70 0 0 0 CBS-QB3 1DHR calc
1453 CO-SsH -1.13 26.69 4.26 4.48 4.61 4.70 4.89 4.95 4.98 0 0 0 CAC 1d-HR calc
1454 CO-CsSs -9.43 18.05 5.82 6.45 7.00 7.45 8.05 8.43 8.84 0 0 0 CAC 1d-HR calc
1455 CS-OsH -7.85 27.65 4.60 5.45 6.20 6.84 7.78 8.44 9.34 0 0 0 CAC 1d-HR calc
1456 CS-CsOs -11.19 6.94 3.56 4.06 4.48 4.82 5.35 5.70 6.03 0 0 0 CAC 1d-HR calc
1457 Os-CSH -20.04 33.59 7.17 8.51 9.68 10.66 12.14 13.14 14.38 0 0 0 CAC calc 1D-HR
1458 Ss-COH -25.85 29.06 7.72 8.66 9.51 10.25 11.37 12.18 13.21 0 0 0 CAC calc 1D-HR
1459 Cs-OsOsSsH -18.46 -14.64 6.29 8.57 9.99 10.79 11.56 11.96 12.58 0 0 0 CAC calc 1D-HR
1460 Cs-COsOsSs Cs-CsOsOsSs
1461 Cs-CsOsOsSs -19.49 -37.31 6.79 8.59 9.36 9.54 9.39 9.12 8.83 0 0 0 CAC calc 1D-HR

1451 Cs-OsSsHH -11.58 4.58 7.48 9.54 11.00 11.91 12.85 13.54 14.93 0 0 0 CAC CBS-QB3 1DHR CAC
1452 Cs-CsOsSsH -11.10 -16.14 8.37 10.32 11.10 11.30 11.30 11.21 11.60 0 0 0 CAC CBS-QB3 1DHR calc
1453 Cs-CsCsOsSs -11.26 -39.73 8.16 10.15 10.69 10.52 9.74 9.01 8.34 0 0 0 CAC CBS-QB3 1DHR calc
1454 CO-SsH -9.84 29.36 5.51 6.16 6.70 7.17 8.06 8.79 9.83 0 0 0 CAC 1d-HR calc
1455 CO-CsSs -14.02 8.55 4.37 5.04 5.51 5.83 6.29 6.48 6.38 0 0 0 CAC 1d-HR calc
1456 CO-OsSs -11.53 9.61 4.94 5.63 6.35 6.99 7.59 7.76 8.18 0 0 0 CAC CBS-QB3 1Dhr calc
1457 CS-OsH 2.85 30.14 4.48 5.30 6.09 6.82 8.05 8.99 10.37 0 0 0 CAC 1d-HR calc
1458 CS-CsOs -1.32 8.62 3.90 4.17 4.60 5.10 6.08 6.76 7.44 0 0 0 CAC 1d-HR calc
1459 CS-OsOs -22.72 2.67 3.08 3.59 3.90 4.03 3.99 3.75 3.23 0 0 0 CAC CBS-QB3 1Dhr calc
1460 Os-CSH -31.38 32.08 6.98 8.35 9.48 10.38 11.59 12.26 12.99 0 0 0 CAC calc 1D-HR
1461 Os-Cs(Cds-Sd) -14.54 10.02 5.56 6.31 7.00 7.61 8.52 8.99 9.29 0 0 0 CAC CBS-QB3 1D-HR
1462 Ss-COH -21.06 35.41 8.05 9.10 9.95 10.65 11.62 12.26 13.25 0 0 0 CAC calc 1D-HR
1463 Ss-CsCO -15.33 11.11 5.78 6.73 7.60 8.34 9.31 9.77 10.14 0 0 0 CAC CBS-QB3 1dhr calc
1464 Cs-OsOsSsH -19.72 -13.26 6.36 8.72 10.13 10.88 11.56 11.91 12.53 0 0 0 CAC calc 1D-HR
1465 Cs-CsOsOsSs -21.41 -36.70 6.65 8.43 9.23 9.47 9.43 9.20 8.89 0 0 0 CAC calc 1D-HR
1466 Cdd-OdSd -35.96 55.34 9.81 10.80 11.60 12.21 13.03 13.51 14.12 0 0 0 CAC calc 1D-HR

1600 Si Cs-HHHH

Expand Down
8 changes: 8 additions & 0 deletions databases/RMG_database/thermo_groups/Group_Tree.txt 100644 → 100755
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Expand Up @@ -74,6 +74,7 @@ L1: C

L2: Cdd
L3: Cdd-OdOd // CO2
L3: Cdd-OdSd // OCS
L3: Cdd-SdSd // CS2
L3: Cdd-CdOd
L4: Cdd-CdsOd // O=C*=C< currently treat the adjacent C as Ck
Expand Down Expand Up @@ -105,9 +106,11 @@ L1: C
L3: CO-SsH
L3: Cds-OdOsOs
L3: CO-CsSs
L3: CO-OsSs
L3: C=S-HH
L3: C=S-SsH
L3: CS-OsH
L3: CS-OsOs
L3: C=S-SsSs
L3: Cds-OdCH
L4: Cds-OdCsH
Expand Down Expand Up @@ -1571,6 +1574,9 @@ L1: C
L4: Cs-CdsOsSsH
L4: Cs-CtOsSsH
L4: Cs-CbOsSsH

L3: Cs-CCOsSs
L4: Cs-CsCsOsSs

L3: Cs-COsOsSs
L4: Cs-CsOsOsSs
Expand Down Expand Up @@ -1952,6 +1958,7 @@ L1: O
L5: Os-(Cds-Cd)(Cds-Cd) // O-CdCd
L4: Os-CdsCs
L5: Os-Cs(Cds-Od) // O-CsCO
L5: Os-Cs(Cds-Sd) // O-CsCS
L5: Os-Cs(Cds-Cd) // O-CsCd
L4: Os-CdsCb
L5: Os-Cb(Cds-Od) // O-CbCO
Expand Down Expand Up @@ -2011,6 +2018,7 @@ L1: S
L4: Ss-CsCs
L4: Ss-CsCd
L5: Ss-C=SCs
L4: Ss-CsCO
L4: Ss-CsCt
L4: Ss-CsCb
L4: Ss-CdCd
Expand Down
5 changes: 3 additions & 2 deletions databases/RMG_database/thermo_groups/Radical_Library.txt 100644 → 100755
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Expand Up @@ -274,5 +274,6 @@
262 CdJ2-Sd_t 238.75 -3.31 -1.42 -2.30 -3.22 -4.04 -5.42 -6.50 -8.29 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
263 SJ2 176.42 -12.02 -3.19 -3.52 -3.89 -4.30 -5.12 -5.86 -7.14 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
264 CCsJOS CCsJOHSH
265 CCsJOHSH 92.10 1.95 -1.38 -1.32 -1.19 -1.14 -1.39 -1.94 -3.40 0 0 0 CAC CBS-QB3 1d-hr
266 SJ-CO 89.86 -0.30 -2.33 -2.82 -3.2 -3.55 -4.16 -4.61 -5.12 0 0 0 CBS-QB3 CAC
265 CCsJOHSH 92.6 1.67 -2.21 -2.38 -2.47 -2.55 -2.89 -3.33 -4.54 0 0 0 CAC CBS-QB3 1d-hr
266 SJ-CO 89.60 -0.42 -2.26 -2.82 -3.17 -3.44 -3.89 -4.29 -4.95 0 0 0 CBS-QB3 CAC

39 changes: 33 additions & 6 deletions databases/RMG_database/thermo_groups/Ring_Dictionary.txt 100644 → 100755
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Expand Up @@ -45,12 +45,12 @@ SixMember
6 R!H 0 {5,{S,D}} {1,{S,D}}

sixnosidedouble
1 * {Cs,Os} 0 {2,S} {6,S}
2 {Cs,Os} 0 {1,S} {3,S}
3 {Cs,Os} 0 {2,S} {4,S}
4 {Cs,Os} 0 {3,S} {5,S}
5 {Cs,Os} 0 {4,S} {6,S}
6 {Cs,Os} 0 {5,S} {1,S}
1 * {Cs,Os,Ss} 0 {2,S} {6,S}
2 {Cs,Os,Ss} 0 {1,S} {3,S}
3 {Cs,Os,Ss} 0 {2,S} {4,S}
4 {Cs,Os,Ss} 0 {3,S} {5,S}
5 {Cs,Os,Ss} 0 {4,S} {6,S}
6 {Cs,Os,Ss} 0 {5,S} {1,S}

Oxane
1 * Cs 0 {2,S} {6,S}
Expand Down Expand Up @@ -1536,3 +1536,30 @@ pentathiolane
3 S 0 {2,S} {4,S}
4 S 0 {3,S} {5,S}
5 S 0 {1,S} {4,S}

hexasulfur
1 * S 0 {2,S} {6,S}
2 S 0 {1,S} {3,S}
3 S 0 {2,S} {4,S}
4 S 0 {3,S} {5,S}
5 S 0 {6,S} {4,S}
6 S 0 {1,S} {5,S}

heptasulfur
1 * S 0 {2,S} {7,S}
2 S 0 {1,S} {3,S}
3 S 0 {2,S} {4,S}
4 S 0 {3,S} {5,S}
5 S 0 {6,S} {4,S}
6 S 0 {7,S} {5,S}
7 S 0 {1,S} {6,S}

octasulfur
1 * S 0 {2,S} {8,S}
2 S 0 {1,S} {3,S}
3 S 0 {2,S} {4,S}
4 S 0 {3,S} {5,S}
5 S 0 {6,S} {4,S}
6 S 0 {7,S} {5,S}
7 S 0 {8,S} {6,S}
8 S 0 {1,S} {7,S}
10 changes: 6 additions & 4 deletions databases/RMG_database/thermo_groups/Ring_Library.txt 100644 → 100755
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Expand Up @@ -160,12 +160,12 @@
129 1,4-Cycloheptadiene 4.3 15.9 -9.1 0 0 0 0 0 0 0 0 0 Automated Estimation of Ring Strain Energies, Gasteiger, 1978, S, Cp from Cycloheptane
133 thiirane 17.82 28.57 -3.02 -2.54 -2.13 -1.81 -1.49 -1.26 -0.96 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
134 dithiirane 21.37 31.73 -7.26 -6.35 -5.37 -4.63 -3.67 -3.08 -2.21 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
135 trithiirane 33.01 34.89 -6.97 -6.66 -6.40 -6.29 -6.10 -5.72 -4.28 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
135 trithiirane 24.72 34.89 -6.97 -6.66 -6.40 -6.29 -6.10 -5.72 -4.28 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009, dH from NIST-JANAF
136 thietane 19.82 25.35 -4.42 -3.66 -2.92 -2.30 -1.53 -1.01 -0.30 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
137 1,2-dithietane 23.45 24.44 -4.24 -3.62 -3.13 -2.69 -2.11 -1.62 -0.79 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
138 1,3-dithietane 16.87 29.55 -11.59 -9.53 -7.27 -5.52 -3.34 -2.19 -0.96 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
139 trithietane 30.77 29.05 -8.81 -7.66 -6.51 -5.66 -4.53 -3.75 -2.33 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
140 tetrathietane 43.10 32.19 -7.92 -7.46 -7.14 -6.99 -6.77 -6.27 -4.36 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
140 tetrathietane 22.72 32.19 -7.92 -7.46 -7.14 -6.99 -6.77 -6.27 -4.36 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009, dH from NIST-JANAF
141 thiolane 2.02 20.68 -5.61 -4.54 -3.51 -2.63 -1.49 -0.73 0.32 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
142 2,3-dihydrothiophene 3.37 24.24 -5.58 -4.63 -3.67 -2.89 -1.90 -1.26 -0.41 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
143 2,5-dihydrothiophene 2.19 28.23 -10.84 -9.28 -7.17 -5.42 -3.18 -1.97 -0.74 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
Expand All @@ -175,12 +175,14 @@
147 1,2,3-trithiolane 9.12 22.01 -5.51 -4.63 -3.98 -3.49 -2.82 -2.20 -0.88 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
148 1,2,4-trithiolane 4.40 24.39 -11.78 -9.58 -7.37 -5.67 -3.50 -2.26 -0.71 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
149 tetrathiolane 10.72 26.56 -9.82 -8.46 -7.22 -6.33 -5.17 -4.28 -2.40 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
150 pentathiolane 17.23 30.31 -8.87 -8.30 -7.89 -7.72 -7.45 -6.84 -4.46 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009
150 pentathiolane 10.99 30.31 -8.87 -8.30 -7.89 -7.72 -7.45 -6.84 -4.46 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 2009, dH from NIST-JANAF
151 thiirene 52.44 34.28 -1.13 -3.80 -6.26 -8.36 -11.65 -14.12 -18.01 0 0 0 CBS-QB3 GA 1D-HR Aaron Vandeputte 20009
152 Cyclopentatriene 70.16 36.76 -4.08 -4.69 -4.58 -4.25 -3.54 -3.08 -2.47 0 0 0 CBS-QB3 isodesmic reaction approach allene + 2-butene = cyclopentatriene + 2 CH4, DHr = 220.8 kJ mol-1, exp data from NIST
153 six-inringthreedouble 36.04 26.47 -4.21 -4.32 -3.9 -3.46 -2.71 -2.25 -1.38 0 0 0 CBS-QB3 isodesmic reaction approach C1=CC=CCC=1 + 3 ethane + ethene = allene + 2 2-butene + propane
154 1,2,4,6-Cycloheptatetraene 23.9 25.5 -6.6 -7.5 -7.3 -6.5 -4.9 -3.7 -2.2 0 0 0 CBS-QB3 isodesmic reaction approach C7H6 + 4 ethene = allene + 3 butadiene

155 hexasulfur 6.10 4.36 -4.61 -0.16 -5.50 -6.91 -8.91 -9.24 -7.14 0 0 0 All from NIST-JANAF table
156 heptasulfur -0.44 8.52 -2.26 -9.91 -9.20 -8.99 -8.50 -7.55 -3.90 0 0 0 All from NIST-JANAF table
157 octasulfur -10.14 2.42 -1.56 -10.72 -9.90 -9.63 -9.10 -8.08 -4.19 0 0 0 All from NIST-JANAF table

//154 Bicyclopentane 6.3 22.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0 A.G. Vandeputte, to bring the entropy of 2 adjacent cyclics in better agreement with the calculated data, -5 cal / mol K
//155 Bicyclopentene_1 6.3 17.3 -6.5 -5.5 -4.5 -3.8 -2.8 -1.93 -0.37 0 0 0
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3 changes: 3 additions & 0 deletions databases/RMG_database/thermo_groups/Ring_Tree.txt 100644 → 100755
View file
Expand Up @@ -106,6 +106,7 @@ L1: SixMember
L3: 124trioxane
L3: 123trioxane
L3: Oxane
L3: hexasulfur
L2: six-sidedoubles
L3: six-onesidedouble
L4: Cyclohexanone
Expand Down Expand Up @@ -153,6 +154,7 @@ L1: SevenMember
L2: Cycloheptanone
L2: 1,4-Cycloheptadiene
L2: 1,2,4,6-Cycloheptatetraene
L2: heptasulfur
L1: EightMember
L2: Cyclooctane
L2: cis-Cyclooctene
Expand All @@ -163,6 +165,7 @@ L1: EightMember
L2: 1,3-cyclooctadiene
L2: 1,4-cyclooctadiene
L2: 1,5-cyclooctadiene
L2: octasulfur
L1: NineMember
L2: Cyclononane
// L2: cis-Cyclononene
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