IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C5H10S
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C5H10S | 1613510 | 2H-Thiopyran, tetrahydro- | 0.0 | |
b | C5H10S | 1679078 | Cyclopentanethiol | ||
c | C5H10S | 1795091 | Thiophene, tetrahydro-2-methyl- | ||
d | C5H10S | 4740005 | Thiophene, tetrahydro-3-methyl- | ||
e | C5H10S | 5296628 | 3-Ethylthio-1-propene |
composite | G1 | 0.0 a -15.3 b -29.2 c -25.9 d |
---|---|---|
G2MP2 | 0.0 a -17.4 b -28.6 c -25.4 d |
|
G3B3 | 0.0 a 4.9 b -5.2 c -2.1 d |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 28.1 b 1.3 c 3.3 d 202.1 e |
0.0 a 15.1 b -7.9 c -4.3 d 88.7 e |
0.0 a 8.9 b -0.7 c 0.4 d 89.0 e |
0.0 a 16.0 b -6.4 c -0.6 d 70.5 e |
0.0 a 15.4 b 0.7 c 6.2 d 84.1 e |
0.0 a 9.8 b 0.5 c 5.9 d 81.6 e |
0.0 a 8.6 b 0.1 c 5.7 d 74.1 e |
0.0 a 16.1 b 0.4 c 6.2 d 78.3 e |
0.0 a 6.7 b -0.1 c 5.2 d 73.7 e |
0.0 a 10.2 b 0.1 c 5.9 d 78.7 e |
0.0 a 9.1 b 0.2 c 6.1 d 68.5 e |
0.0 a 6.9 b -1.9 c 4.0 d 69.5 e |
0.0 a 4.9 b -0.3 c 5.5 d 76.7 e |
0.0 a 9.0 b -0.4 c 5.6 d 68.0 e |
0.0 a 4.7 b -0.7 c 5.6 d 76.0 e |
0.0 a 9.0 b -0.3 c 5.9 d 66.9 e |
0.0 a 9.0 b -0.4 c 5.9 d |
density functional | LSDA | 0.0 a 44.6 b 6.6 c 5.9 d 206.0 e |
0.0 a 25.2 b -1.8 c -1.8 d 145.4 e |
0.0 a 23.1 b 5.3 c 3.1 d 144.5 e |
0.0 a 25.9 b -1.8 c 1.7 d 125.1 e |
0.0 a 25.4 b 3.5 c 6.5 d 133.3 e |
0.0 a 21.3 b 3.7 c 6.2 d 131.5 e |
0.0 a 19.2 b 2.5 c 6.1 d 125.0 e |
0.0 a 24.0 b 3.9 c 6.9 d 129.7 e |
0.0 a 16.2 b 3.1 c 5.4 d 123.6 e |
0.0 a 19.1 b 2.7 c 5.4 d 129.7 e |
0.0 a 14.3 b 3.5 c 6.4 d 129.4 e |
0.0 a 16.7 b 2.6 c 5.1 d 116.6 e |
0.0 a 11.6 b 2.5 c 4.9 d 125.5 e |
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BLYP | 0.0 a 37.5 b 1.8 c 4.8 d 148.9 e |
0.0 a 21.3 b -7.9 c -1.9 d 79.7 e |
0.0 a 23.5 b -6.9 c 0.4 d 60.1 e |
0.0 a 21.5 b -1.8 c 4.9 d 69.5 e |
0.0 a 17.1 b -2.2 c 4.3 d 67.7 e |
0.0 a 14.9 b -3.6 c 3.8 d 58.9 e |
0.0 a 13.0 b -2.6 c 4.2 d 58.4 e |
0.0 a 15.6 b -2.6 c 4.0 d 66.0 e |
0.0 a 11.4 b -1.8 c 5.1 d 66.6 e |
NC NC NC NC |
0.0 a 8.7 b -2.7 c 3.7 d 62.3 e |
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B1B95 | 0.0 a 32.4 b 0.1 c 2.4 d 175.8 e |
0.0 a 14.9 b -1.3 c -3.0 d 110.7 e |
0.0 a 19.6 b -7.6 c -3.3 d 89.1 e |
0.0 a 18.3 b -2.0 c 1.6 d 99.6 e |
0.0 a 14.0 b -2.2 c 1.3 d 95.7 e |
0.0 a 12.5 b -3.0 c 1.0 d 89.6 e |
0.0 a 18.0 b -2.4 c 1.4 d 93.7 e |
0.0 a 10.0 b -3.1 c 0.2 d 88.3 e |
0.0 a 12.5 b -3.6 c 0.1 d 92.9 e |
0.0 a 7.7 b -2.4 c 1.7 d 93.1 e |
0.0 a 10.5 b -4.2 c -0.5 d 84.0 e |
0.0 a 6.3 b -3.2 c 0.5 d 92.2 e |
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B3LYP | 0.0 a 36.6 b 2.4 c 4.6 d 168.8 e |
0.0 a 20.3 b -7.1 c -2.3 d 93.0 e |
0.0 a 15.5 b -1.2 c 1.4 d 92.9 e |
0.0 a 22.1 b -6.1 c 0.5 d 73.2 e |
0.0 a 20.3 b -1.0 c 5.0 d 83.1 e |
0.0 a 16.0 b -0.9 c 4.9 d 81.3 e |
0.0 a 14.1 b -2.0 c 4.5 d 73.3 e |
0.0 a 19.7 b -1.1 c 5.3 d 76.5 e |
0.0 a 12.0 b -1.3 c 4.6 d 72.1 e |
0.0 a 14.4 b -1.7 c 4.2 d 78.4 e |
0.0 a 13.0 b -1.3 c 4.6 d 65.6 e |
0.0 a 12.1 b -2.4 c 3.8 d 67.5 e |
0.0 a 10.2 b -0.8 c 5.4 d 79.4 e |
0.0 a 12.6 b -2.1 c 4.0 d 65.1 e |
0.0 a 7.8 b -1.9 c 3.9 d 75.1 e |
0.0 a 12.6 b -1.8 c 4.4 d 64.6 e |
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B3LYPultrafine | 0.0 a 20.4 b -0.7 c 5.2 d 83.1 e |
0.0 a 12.2 b -1.9 c 4.1 d 64.2 e |
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B3PW91 | 0.0 a 34.2 b 1.2 c 3.8 d 179.4 e |
0.0 a 19.7 b -7.5 c -3.5 d 111.0 e |
0.0 a 15.5 b -1.3 c 0.5 d 110.7 e |
0.0 a 21.0 b -6.8 c -0.4 d 89.4 e |
0.0 a 20.3 b -0.9 c 4.8 d 99.5 e |
0.0 a 15.8 b -0.9 c 4.5 d 97.3 e |
0.0 a 14.2 b -1.7 c 4.2 d 91.2 e |
NC NC NC NC |
0.0 a 11.4 b -1.6 c 3.7 d 89.5 e |
0.0 a 13.8 b -2.2 c 3.4 d 93.8 e |
0.0 a 9.1 b -1.5 c 4.3 d 94.4 e |
NC NC NC NC |
0.0 a 8.0 b -1.9 c 3.8 d 92.2 e |
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mPW1PW91 | 0.0 a 34.4 b 1.8 c 3.9 d 187.6 e |
0.0 a 20.1 b -6.9 c -3.7 d 118.5 e |
0.0 a 16.4 b 0.0 c 1.0 d 118.7 e |
0.0 a 21.6 b -5.9 c -0.1 d 96.3 e |
NC NC NC NC |
0.0 a 15.5 b -0.7 c 4.2 d 103.6 e |
NC NC NC NC |
NC NC NC NC |
0.0 a 11.5 b -1.0 c 3.8 d 95.9 e |
0.0 a 14.6 b -1.1 c 4.1 d 100.6 e |
0.0 a 9.4 b -0.9 c 4.4 d 100.8 e |
0.0 a 7.1 b -7.2 c -1.9 d 84.0 e |
0.0 a 8.4 b -1.4 c 3.9 d 98.2 e |
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M06-2X | 0.0 a 19.6 b 3.6 c 0.6 d 118.1 e |
0.0 a 23.6 b 2.3 c 4.0 d 102.2 e |
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PBEPBE | 0.0 a 37.2 b 2.5 c 4.6 d 171.2 e |
0.0 a 21.7 b -6.4 c -2.5 d 111.5 e |
0.0 a 17.9 b -0.4 c 1.3 d 111.0 e |
0.0 a 23.4 b -5.8 c 0.5 d 88.4 e |
0.0 a 22.0 b -0.7 c 4.8 d 97.2 e |
0.0 a 17.7 b -0.6 c 4.6 d 95.4 e |
0.0 a 15.8 b -1.8 c 4.2 d 88.3 e |
0.0 a 20.7 b -0.9 c 5.1 d 92.7 e |
0.0 a 12.9 b -1.6 c 3.8 d 87.4 e |
0.0 a 15.9 b -1.7 c 3.7 d 93.0 e |
0.0 a 11.6 b -0.5 c 5.2 d 93.5 e |
0.0 a 13.9 b -2.3 c 3.3 d 80.9 e |
0.0 a 9.3 b -1.9 c 3.6 d 89.5 e |
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PBEPBEultrafine | 0.0 a 21.6 b -1.1 c 4.4 d 96.9 e |
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PBE1PBE | 0.0 a 20.7 b 0.2 c 5.0 d 110.0 e |
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HSEh1PBE | 0.0 a 21.0 b -5.8 c -2.9 d 120.3 e |
0.0 a 21.4 b 0.5 c 5.5 d 107.8 e |
0.0 a 15.1 b -0.3 c 4.9 d 99.1 e |
0.0 a 13.4 b -1.0 c 4.0 d 90.9 e |
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TPSSh | 0.0 a 21.1 b -2.2 c 2.8 d 92.7 e |
0.0 a 15.1 b -2.9 c 2.3 d 84.6 e |
0.0 a 15.2 b -3.3 c 1.7 d 88.0 e |
0.0 a 13.1 b -3.9 c 1.2 d 76.7 e |
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wB97X-D | 0.0 a 15.6 b 1.9 c 0.8 d 116.3 e |
0.0 a 20.5 b 2.4 c 5.2 d 107.9 e |
0.0 a 14.5 b 1.9 c 4.9 d |
0.0 a 11.5 b 1.8 c 4.2 d 97.2 e |
0.0 a 11.5 b 0.4 c 3.3 d 92.6 e |
0.0 a 14.5 b 1.9 c 4.9 d |
0.0 a 12.5 b 1.1 c 4.0 d |
0.0 a 12.2 b 1.1 c 4.1 d 90.0 e |
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B97D3 | 0.0 a -5.0 c -2.6 d |
0.0 a 23.3 b 0.8 c 4.7 d |
0.0 a -0.1 c 4.2 d 76.2 e |
0.0 a 0.0 c 3.9 d 75.6 e |
0.0 a 0.1 c 3.8 d 69.1 e |
0.0 a 15.2 b -0.9 c 3.1 d 70.5 e |
0.0 a -0.2 c 3.8 d 68.7 e |
0.0 a 15.7 b -0.3 c 3.7 d 67.8 e |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 27.4 b -1.1 c 0.4 d 154.9 e |
0.0 a 18.4 b -10.4 c -8.4 d 90.5 e |
0.0 a 14.2 b -4.6 c -4.0 d 91.5 e |
0.0 a 20.1 b -9.8 c -5.7 d 74.4 e |
0.0 a 20.5 b -4.2 c -0.5 d 103.2 e |
0.0 a 13.6 b -3.5 c -0.2 d 104.4 e |
0.0 a 22.9 b -4.6 c -1.3 d |
0.0 a 6.8 b -3.9 c -1.9 d 103.5 e |
0.0 a 14.9 b -4.9 c -2.4 d 106.7 e |
0.0 a 6.1 b -6.6 c -5.1 d |
0.0 a 5.9 b -3.6 c -0.8 d 102.5 e |
0.0 a 11.0 b -4.3 c |
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MP2=FULL | 0.0 a 20.7 b -4.5 c -0.7 d 104.3 e |
0.0 a 22.8 b -4.5 c -1.4 d 105.2 e |
0.0 a 6.5 b -3.8 c -1.9 d 105.0 e |
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MP3 | 0.0 a 19.2 b -1.7 c 2.1 d 97.3 e |
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MP3=FULL | 0.0 a 19.3 b -1.9 c 2.0 d 98.0 e |
0.0 a 10.1 b -2.8 c 1.3 d |
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B2PLYP | 0.0 a 21.1 b -1.5 c 3.5 d 90.9 e |
0.0 a 12.8 b -2.4 c 2.4 d 76.1 e |
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B2PLYP=FULLultrafine | 0.0 a 21.0 b -1.7 c 3.4 d 90.9 e |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 9.5 b -6.7 c -2.6 d 80.1 e |
0.0 a 11.1 b -1.4 c 3.3 d 96.2 e |
0.0 a 11.4 b -6.3 c -1.3 d 73.5 e |
0.0 a 12.9 b -1.5 c 4.1 d 81.3 e |
0.0 a 11.0 b -5.9 c -1.5 d 70.1 e |
0.0 a 11.9 b -6.2 c -1.5 d 70.6 e |
0.0 a 9.1 b 0.1 c 6.2 d 67.1 e |
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density functional | B1B95 | 0.0 a 14.6 b -8.4 c -6.0 d 100.9 e |
0.0 a 13.6 b -4.5 c -2.2 d 111.7 e |
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B3LYP | 0.0 a 17.4 b -7.2 c -3.4 d 81.2 e |
0.0 a 15.3 b -3.5 c 0.4 d 91.2 e |
0.0 a 19.0 b -7.3 c -1.3 d 72.6 e |
0.0 a 17.7 b -3.3 c 2.5 d 79.0 e |
0.0 a 20.3 b -6.7 c -2.1 d 72.2 e |
0.0 a 20.9 b -6.9 c -2.1 d 71.5 e |
0.0 a 13.2 b -1.2 c 4.9 d 65.7 e |
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PBEPBE | 0.0 a 14.4 b -1.8 c 3.6 d 81.2 e |
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Moller Plesset perturbation | MP2 | 0.0 a 12.5 b -11.1 c -11.1 d 83.8 e |
0.0 a 12.4 b -6.7 c -4.6 d 114.6 e |
0.0 a 15.5 b -10.7 c -10.3 d 76.1 e |
0.0 a 16.4 b -7.3 c -5.6 d 102.1 e |
0.0 a 15.5 b -9.9 c -10.3 d 74.5 e |
0.0 a 15.8 b -11.1 c -11.2 d 74.0 e |
0.0 a 10.3 b -4.1 c -1.9 d 95.2 e |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 713.9 b 13.8 c 36.3 d |
0.0 a 658.1 b 12.1 c 32.3 d |
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MP2FC// B3LYP/6-31G* | 0.0 a -19.4 b -28.5 c -25.3 d |
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MP2FC// MP2FC/6-31G* | 0.0 a 4.6 b -2.3 d |
0.0 a 11.0 b -1.7 d |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 9.3 b 1.7 d |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 10.2 b 0.3 d |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.