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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 |
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a | CH2ClCHClCH3 | 78875 | Propane, 1,2-dichloro- | ![]() |
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b | CHCl2CH2CH3 | 78999 | 1,1-dichloropropane | ![]() |
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c | CH2ClCH2CH2Cl | 142289 | 1,3-dichloropropane | ![]() |
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d | CH3CCl2CH3 | 594207 | Propane, 2,2-dichloro- | ![]() |
composite | G3 | 0.0 a -12.3 d |
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G3B3 | 0.0 a -11.5 d |
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G3MP2 | 0.0 a -11.3 d |
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CBS-Q | 0.0 a -14.5 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 | ||
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hartree fock | HF | 0.0 a 1.9 d |
0.0 a 9.5 d |
0.0 a 6.0 d |
0.0 a 13.2 d |
0.0 a 8.6 d |
0.0 a 8.0 d |
0.0 a 8.2 d |
0.0 a 8.4 d |
0.0 a 8.0 d |
0.0 a 7.6 d |
0.0 a 6.0 d |
0.0 a 9.6 d |
0.0 a 6.3 d |
0.0 a 8.1 d |
0.0 a 7.3 d |
0.0 a 8.1 d |
0.0 a 8.2 d |
density functional | BLYP | 0.0 a -7.3 d |
0.0 a 0.1 d |
0.0 a -1.0 d |
0.0 a 2.0 d |
0.0 a 0.5 d |
0.0 a 0.1 d |
0.0 a -0.2 d |
0.0 a 0.2 d |
0.0 a -0.6 d |
0.0 a -0.9 d |
0.0 a -1.7 d |
0.0 a 0.4 d |
0.0 a -0.4 d |
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B1B95 | 0.0 a -30.0 d |
0.0 a -4.8 d |
0.0 a 1.8 d |
0.0 a 0.5 d |
0.0 a 19.6 d |
0.0 a -1.1 d |
0.0 a -0.4 d |
0.0 a -1.1 d |
0.0 a -2.5 d |
0.0 a -4.1 d |
0.0 a -0.2 d |
0.0 a -1.3 d |
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B3LYP | 0.0 a -4.8 d |
0.0 a 0.5 d |
0.0 a -0.2 d |
0.0 a 3.3 d |
0.0 a 1.7 d |
0.0 a 1.2 d |
0.0 a 1.0 d |
0.0 a 1.1 d |
0.0 a 0.4 d |
0.0 a 0.4 d |
0.0 a -0.4 d |
0.0 a 1.9 d |
0.0 a -0.7 d |
0.0 a 1.3 d |
0.0 a 0.4 d |
0.0 a 1.4 d |
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B3LYPultrafine | 0.0 a 1.7 d |
0.0 a 1.0 d |
0.0 a 1.3 d |
0.0 a 1.4 d |
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B3PW91 | 0.0 a -4.4 d |
0.0 a -2.4 d |
0.0 a -2.0 d |
0.0 a 1.0 d |
0.0 a 0.5 d |
0.0 a -0.0 d |
0.0 a -0.2 d |
0.0 a -0.6 d |
0.0 a -1.5 d |
0.0 a -0.3 d |
0.0 a -2.3 d |
0.0 a 0.2 d |
0.0 a -1.0 d |
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mPW1PW91 | 0.0 a -4.1 d |
0.0 a -8.3 d |
0.0 a -2.2 d |
0.0 a 0.9 d |
0.0 a -5.0 d |
0.0 a -5.6 d |
0.0 a -5.7 d |
0.0 a -5.9 d |
0.0 a -1.5 d |
0.0 a -0.4 d |
0.0 a -8.2 d |
0.0 a 0.1 d |
0.0 a -1.3 d |
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M06-2X | 0.0 a -4.1 d |
0.0 a -2.4 d |
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PBEPBE | 0.0 a -7.5 d |
0.0 a -5.2 d |
0.0 a -4.5 d |
0.0 a -2.3 d |
0.0 a -2.1 d |
0.0 a -2.7 d |
0.0 a -3.1 d |
0.0 a -3.2 d |
0.0 a -4.1 d |
0.0 a -3.0 d |
0.0 a -4.9 d |
0.0 a -3.7 d |
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PBEPBEultrafine | 0.0 a -2.2 d |
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PBE1PBE | 0.0 a -0.2 d |
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HSEh1PBE | 0.0 a -3.4 d |
0.0 a -0.3 d |
0.0 a -1.1 d |
0.0 a -0.6 d |
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TPSSh | 0.0 a 1.7 d |
0.0 a 1.1 d |
0.0 a 1.1 d |
0.0 a 1.5 d |
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wB97X-D | 0.0 a -0.4 d |
0.0 a 0.6 d |
0.0 a -0.2 d |
0.0 a -1.2 d |
0.0 a 0.7 d |
0.0 a -97.9 d |
0.0 a 0.2 d |
0.0 a 0.2 d |
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B97D3 | 0.0 a -3.1 d |
0.0 a -2.2 d |
0.0 a -2.9 d |
0.0 a -3.7 d |
0.0 a -4.1 d |
0.0 a -1.9 d |
0.0 a -2.2 d |
0.0 a -2.1 d |
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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 -6.3 d |
0.0 a -3.5 d |
0.0 a -6.7 d |
0.0 a -1.8 d |
0.0 a -7.6 d |
0.0 a -7.8 d |
0.0 a -10.0 d |
0.0 a -8.9 d |
0.0 a -8.5 d |
0.0 a -7.6 d |
0.0 a -9.6 d |
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MP2=FULL | 0.0 a -8.2 d |
0.0 a -8.3 d |
0.0 a -10.9 d |
0.0 a -10.6 d |
0.0 a -9.3 d |
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MP3 | 0.0 a -1.7 d |
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MP3=FULL | 0.0 a -2.2 d |
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B2PLYP | 0.0 a -1.4 d |
0.0 a -1.8 d |
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Configuration interaction | CID | 0.0 a 0.5 d |
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CISD | 0.0 a 0.3 d |
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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 | 0.0 a -3.1 d |
0.0 a -5.4 d |
0.0 a -3.7 d |
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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 14.8 d |
0.0 a 9.7 d |
0.0 a 15.3 d |
0.0 a 9.0 d |
0.0 a 15.8 d |
0.0 a 14.3 d |
0.0 a 7.7 d |
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density functional | B1B95 | 0.0 a 0.6 d |
0.0 a 0.1 d |
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B3LYP | 0.0 a 4.8 d |
0.0 a 2.7 d |
0.0 a 4.4 d |
0.0 a 1.9 d |
0.0 a 3.2 d |
0.0 a 2.7 d |
0.0 a 0.9 d |
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PBEPBE | 0.0 a -2.8 d |
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Moller Plesset perturbation | MP2 | 0.0 a -3.2 d |
0.0 a -7.6 d |
0.0 a -4.1 d |
0.0 a -10.6 d |
0.0 a -4.2 d |
0.0 a -5.7 d |
0.0 a -7.5 d |