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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C5H10S | 1795091 | Thiophene, tetrahydro-2-methyl- | 0.0 | ![]() |
b | C5H10S | 1613510 | 2H-Thiopyran, tetrahydro- | 0.4 | ![]() |
c | C5H10S | 4740005 | Thiophene, tetrahydro-3-methyl- | 3.3 | ![]() |
d | C5H10S | 1679078 | Cyclopentanethiol | 16.1 | ![]() |
e | C5H10S | 5296628 | 3-Ethylthio-1-propene | 81.9 | ![]() |
semi-empirical | AM1 | 0.0 a -12.6 b -2.3 c 10.9 d 100.6 e |
---|---|---|
PM3 | 0.0 a -5.3 b -4.8 c 2.1 d 100.8 e |
|
PM6 | 10.8 e |
|
MNDOd | 0.0 a 6.0 b 5.0 c -1.8 d 100.9 e |
|
composite | G1 | 0.0 a 28.5 b 3.2 c 14.6 d 83.8 e |
G2MP2 | 0.0 a 27.9 b 2.9 c 11.8 d 82.6 e |
|
G2 | 0.0 a 27.8 b 2.9 c 11.5 d 82.8 e |
|
G3 | 0.0 a 4.3 b 3.1 c 11.5 d 80.7 e |
|
G3B3 | 0.0 a 3.8 b 2.9 c 10.8 d 79.8 e |
|
G3MP2 | 0.0 a 3.9 b 3.0 c 10.3 d 77.8 e |
|
G4 | 0.0 a 3.8 b 2.5 c 12.5 d 80.4 e |
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Group additivity | gaw | 0.0 a 0.0 b 15.5 d |
molecular mechanics | MM3 | 0.0 a 26.5 b 5.9 c 17.8 d 85.8 e |
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 -2.8 b 1.8 c 27.4 d 205.4 e |
0.0 a 6.7 b 3.3 c 23.8 d 101.5 e |
0.0 a -0.7 b 0.9 c 10.2 d 94.3 e |
0.0 a 5.1 b 5.6 c 23.1 d 81.7 e |
0.0 a -2.0 b 5.3 c 15.4 d 88.1 e |
0.0 a -1.8 b 5.2 c 10.0 d 85.8 e |
0.0 a -1.4 b 5.5 c 9.3 d 78.7 e |
0.0 a -1.7 b 5.6 c 16.4 d 82.5 e |
0.0 a -1.2 b 5.2 c 7.6 d 78.5 e |
0.0 a -1.4 b 5.6 c 10.8 d 83.2 e |
0.0 a -1.5 b 5.7 c 9.6 d 72.9 e |
0.0 a 0.6 b 5.8 c 9.6 d 76.0 e |
0.0 a -1.0 b 5.7 c 5.9 d 81.6 e |
0.0 a -0.9 b 5.9 c 10.2 d 73.0 e |
0.0 a -0.6 b 6.2 c 6.1 d 81.3 e |
0.0 a -1.0 b 6.1 c 10.1 d 71.8 e |
0.0 a -1.0 b 6.1 c 10.1 d |
density functional | LSDA | 0.0 a -8.0 b -0.9 c 38.6 d 204.0 e |
0.0 a 0.6 b -0.4 c 27.7 d 151.9 e |
0.0 a -6.5 b -2.6 c 18.7 d 143.9 e |
0.0 a 0.6 b 3.2 c 28.4 d 131.7 e |
0.0 a -4.7 b 2.7 c 22.6 d 134.5 e |
0.0 a -4.9 b 2.3 c 18.3 d 132.5 e |
0.0 a -3.7 b 3.4 c 17.5 d 127.2 e |
0.0 a -5.1 b 2.8 c 20.8 d 130.4 e |
0.0 a -4.3 b 2.1 c 13.8 d 125.2 e |
0.0 a -3.9 b 2.5 c 17.1 d 131.6 e |
0.0 a -4.7 b 2.7 c 11.5 d 130.6 e |
0.0 a -3.8 b 2.3 c 14.8 d 118.5 e |
0.0 a -3.7 b 2.2 c 9.8 d 127.6 e |
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BLYP | 0.0 a -3.3 b 2.8 c 36.3 d 151.7 e |
0.0 a 6.6 b 5.8 c 29.8 d 92.5 e |
NC |
0.0 a 5.6 b 7.2 c 31.2 d 71.9 e |
0.0 a 0.6 b 6.6 c 24.0 d 76.2 e |
0.0 a 0.8 b 6.3 c 20.0 d 74.7 e |
0.0 a 2.2 b 7.2 c 19.2 d 67.2 e |
NC |
0.0 a 1.3 b 6.7 c 16.3 d 65.7 e |
0.0 a 1.3 b 6.4 c 18.9 d 73.3 e |
0.0 a 0.5 b 6.9 c 13.9 d 73.2 e |
0.0 a 6.8 c 17.6 d 59.0 e |
0.0 a 1.5 b 6.3 c 12.0 d 69.8 e |
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B1B95 | 0.0 a -1.5 b 1.8 c 32.7 d 180.3 e |
0.0 a 0.0 b -2.1 c 16.9 d 116.6 e |
0.0 a 6.4 b 4.0 c 28.0 d 101.4 e |
0.0 a 0.8 b 3.4 c 21.1 d 106.2 e |
0.0 a 1.0 b 3.2 c 17.0 d 102.5 e |
0.0 a 1.7 b 3.8 c 16.3 d 97.2 e |
0.0 a 1.2 b 3.6 c 21.2 d 100.6 e |
0.0 a 1.9 b 3.1 c 14.0 d 96.0 e |
0.0 a 2.4 b 3.5 c 16.9 d 101.1 e |
0.0 a 1.1 b 3.8 c 10.9 d 100.1 e |
0.0 a 3.0 b 3.3 c 15.4 d 92.7 e |
0.0 a 2.0 b 3.4 c 10.2 d 100.0 e |
NC |
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B3LYP | 0.0 a -3.8 b 2.0 c 34.8 d 171.1 e |
0.0 a 5.9 b 4.6 c 28.1 d 105.0 e |
0.0 a -0.2 b 2.4 c 17.3 d 98.9 e |
0.0 a 4.8 b 6.4 c 29.0 d 84.2 e |
0.0 a -0.4 b 5.9 c 21.9 d 88.8 e |
0.0 a -0.5 b 5.6 c 17.6 d 86.9 e |
0.0 a 0.6 b 6.3 c 16.8 d 80.0 e |
0.0 a -0.3 b 6.3 c 21.4 d 82.4 e |
0.0 a 0.0 b 5.8 c 14.0 d 78.1 e |
0.0 a 0.3 b 5.8 c 16.8 d 84.8 e |
0.0 a -0.0 b 5.7 c 15.0 d 71.4 e |
0.0 a 1.2 b 6.1 c 15.2 d 74.7 e |
0.0 a -0.6 b 6.1 c 11.7 d 84.9 e |
0.0 a 0.7 b 6.0 c 15.4 d 71.8 e |
0.0 a 0.5 b 5.7 c 10.3 d 81.7 e |
0.0 a 0.5 b 6.0 c 15.0 d 70.9 e |
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B3LYPultrafine | 0.0 a -0.6 b 5.8 c 21.8 d 88.6 e |
NC |
0.0 a 0.6 b 5.9 c 14.9 d 70.7 e |
|||||||||||||||
B3PW91 | 0.0 a -2.6 b 2.4 c 33.6 d 182.9 e |
0.0 a 6.3 b 3.8 c 28.0 d 123.5 e |
0.0 a -0.1 b 1.5 c 17.4 d 116.7 e |
0.0 a 5.5 b 6.2 c 28.6 d 101.1 e |
0.0 a -0.4 b 5.5 c 21.9 d 105.1 e |
0.0 a -0.4 b 5.3 c 17.4 d 103.0 e |
0.0 a 0.4 b 5.7 c 16.6 d 97.6 e |
0.0 a 5.7 c 21.0 d 100.4 e |
0.0 a 0.3 b 5.2 c 13.7 d 95.8 e |
0.0 a 0.8 b 5.5 c 16.8 d 100.7 e |
0.0 a 0.2 b 5.8 c 11.4 d 100.8 e |
0.0 a 5.6 c 15.2 d 90.1 e |
0.0 a 0.6 b 5.6 c 10.6 d 98.8 e |
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mPW1PW91 | 0.0 a -3.2 b 1.9 c 33.2 d 190.5 e |
0.0 a 5.6 b 2.9 c 27.7 d 127.9 e |
0.0 a -1.3 b 0.7 c 17.0 d 123.2 e |
0.0 a 4.7 b 5.6 c 28.2 d 107.1 e |
0.0 a 5.0 c 21.6 d 111.1 e |
0.0 a -0.6 b 4.7 c 17.0 d 109.0 e |
0.0 a 5.2 c 16.2 d 103.4 e |
0.0 a 5.2 c 20.7 d 106.4 e |
0.0 a -0.2 b 4.7 c 13.2 d 101.6 e |
0.0 a -0.2 b 5.0 c 16.4 d 106.4 e |
0.0 a -0.4 b 5.2 c 11.0 d 106.5 e |
0.0 a 5.9 b 5.1 c 14.9 d 95.8 e |
0.0 a 0.1 b 5.2 c 10.4 d 104.3 e |
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M06-2X | 0.0 a -5.0 b -3.5 c 16.2 d 118.6 e |
0.0 a -3.5 b 1.5 c 22.2 d 104.5 e |
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PBEPBE | 0.0 a -3.9 b 2.0 c 35.3 d 173.4 e |
0.0 a 5.2 b 3.6 c 28.9 d 122.8 e |
0.0 a -0.8 b 1.5 c 19.0 d 116.3 e |
0.0 a 4.6 b 6.1 c 30.1 d 99.2 e |
0.0 a -0.5 b 5.4 c 23.4 d 102.7 e |
0.0 a -0.6 b 5.1 c 19.2 d 100.8 e |
0.0 a 0.6 b 5.9 c 18.4 d 94.9 e |
0.0 a -0.3 b 5.9 c 22.3 d 98.3 e |
0.0 a 0.4 b 5.3 c 15.2 d 93.7 e |
0.0 a 0.5 b 5.3 c 18.4 d 99.4 e |
0.0 a -0.7 b 5.6 c 12.9 d 98.8 e |
0.0 a 1.1 b 5.5 c 16.9 d 87.9 e |
0.0 a 0.6 b 5.4 c 11.8 d 96.1 e |
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PBEPBEultrafine | 0.0 a -0.3 b 5.3 c 23.3 d 102.7 e |
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PBE1PBE | 0.0 a -1.4 b 4.7 c 21.3 d 114.6 e |
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HSEh1PBE | 0.0 a 4.6 b 2.6 c 27.6 d 131.1 e |
0.0 a -1.8 b 4.8 c 21.6 d 112.0 e |
0.0 a -0.9 b 5.1 c 16.2 d 104.2 e |
0.0 a -0.3 b 4.8 c 15.0 d 96.4 e |
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TPSSh | 0.0 a 1.0 b 4.9 c 24.1 d 99.8 e |
0.0 a 1.7 b 5.1 c 18.9 d 92.3 e |
0.0 a 2.1 b 4.8 c 19.2 d 95.9 e |
0.0 a 2.7 b 4.9 c 17.7 d 85.2 e |
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wB97X-D | 0.0 a -3.1 b -1.5 c 14.1 d 119.1 e |
0.0 a -3.6 b 2.4 c 18.7 d 110.1 e |
0.0 a -3.0 b 2.7 c 13.4 d |
0.0 a -2.9 b 2.1 c 10.4 d 100.2 e |
0.0 a -1.6 b 2.5 c 11.7 d 97.1 e |
0.0 a -3.0 b 2.7 c 13.4 d |
0.0 a -2.3 b 2.5 c 12.0 d |
0.0 a -2.3 b 2.6 c 11.7 d 93.6 e |
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B97D3 | 0.0 a 3.8 b 2.1 c |
0.0 a -2.1 b 3.7 c 23.4 d |
0.0 a -1.2 b 4.1 c 81.2 e |
0.0 a -1.3 b 3.7 c 80.3 e |
0.0 a -1.4 b 3.5 c 73.6 e |
0.0 a -0.3 b 3.9 c 76.2 e |
0.0 a -1.1 b 3.8 c 73.5 e |
0.0 a -1.0 b 3.8 c 72.7 e |
||||||||||
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 -0.4 b 1.3 c 29.1 d 160.7 e |
0.0 a 9.1 b 1.7 c 29.5 d 103.4 e |
0.0 a 3.2 b 0.3 c 19.5 d 98.4 e |
0.0 a 8.5 b 3.9 c 30.6 d 86.8 e |
0.0 a 2.9 b 3.5 c 25.4 d |
0.0 a 2.2 b 3.1 c 17.9 d 110.5 e |
0.0 a 3.2 b 3.0 c 28.2 d |
0.0 a 2.6 b 1.8 c 11.5 d 112.2 e |
0.0 a 3.6 b 2.3 c 20.6 d 116.3 e |
0.0 a 5.4 b 1.4 c 13.5 d |
0.0 a 2.3 b 2.6 c 10.3 d 110.9 e |
0.0 a 3.0 b 16.0 d |
NC |
NC |
|||
MP2=FULL | NC |
NC |
NC |
0.0 a 3.1 b 3.6 c 25.9 d 113.6 e |
NC |
NC |
0.0 a 3.1 b 2.9 c 28.1 d 112.2 e |
0.0 a 2.5 b 1.7 c 11.1 d 113.7 e |
NC |
NC |
||||||||
MP3 | 0.0 a 0.4 b 3.6 c 21.6 d 103.9 e |
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MP3=FULL | 0.0 a 0.5 b 3.7 c 21.9 d 104.8 e |
0.0 a 1.5 b 4.0 c 13.7 d |
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B2PLYP | 0.0 a 0.2 b 4.9 c 23.4 d 97.2 e |
0.0 a 1.1 b 4.6 c 15.9 d 83.0 e |
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Configuration interaction | CID | NC |
NC |
NC |
NC |
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CISD | NC |
NC |
NC |
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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 | ||
Quadratic configuration interaction | QCISD | NC |
NC |
NC |
NC |
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Coupled Cluster | CCD | NC |
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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 5.5 b 3.8 c 16.8 d 91.6 e |
0.0 a 0.1 b 4.5 c 13.2 d 102.3 e |
0.0 a 5.0 b 4.8 c 18.4 d 84.5 e |
0.0 a 0.2 b 5.4 c 15.1 d 87.4 e |
0.0 a 4.7 b 4.2 c 17.6 d 80.7 e |
0.0 a 4.9 b 4.5 c 18.7 d 81.4 e |
0.0 a -1.4 b 5.9 c 9.7 d 71.5 e |
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density functional | B1B95 | 0.0 a 7.2 b 1.9 c 23.6 d 113.9 e |
0.0 a 3.3 b 2.0 c 18.8 d 120.8 e |
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B3LYP | 0.0 a 5.9 b 3.5 c 25.2 d 93.2 e |
0.0 a 2.2 b 3.7 c 19.5 d 99.4 e |
0.0 a 6.0 b 5.7 c 27.0 d 84.6 e |
0.0 a 2.0 b 5.7 c 21.7 d 87.0 e |
0.0 a 5.4 b 4.3 c 27.6 d 83.6 e |
0.0 a 5.6 b 4.7 c 28.5 d 83.1 e |
0.0 a -0.1 b 5.9 c 15.1 d 71.4 e |
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PBEPBE | 0.0 a 0.6 b 5.3 c 16.9 d 87.5 e |
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Moller Plesset perturbation | MP2 | 0.0 a 9.7 b -0.4 c 24.1 d 97.7 e |
0.0 a 5.4 b 1.9 c 19.8 d 126.2 e |
0.0 a 9.3 b -0.1 c 26.7 d 89.7 e |
0.0 a 6.1 b 1.5 c 24.5 d 112.3 e |
0.0 a 8.6 b -0.7 c 25.9 d 87.0 e |
0.0 a 9.8 b -0.3 c 27.5 d 87.8 e |
0.0 a 2.7 b 1.9 c 15.1 d 103.9 e |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -15.1 b 22.3 c 700.9 d 196.0 e |
0.0 a -13.4 b 20.0 c 646.7 d 166.2 e |
|
MP2FC// B3LYP/6-31G* | 0.0 a 27.1 b 3.1 c 9.8 d 111.7 e |
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MP2FC// MP2FC/6-31G* | 0.0 a 4.0 b 2.9 c 10.7 d 108.4 e |