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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 | CH3CCl3 | 71556 | Ethane, 1,1,1-trichloro- | 0.0 | ![]() |
b | CH2ClCHCl2 | 79005 | 1,1,2-trichloroethane | ![]() |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -8.6 b |
0.0 a -23.6 b |
0.0 a -19.3 b |
0.0 a -29.0 b |
0.0 a -21.6 b |
0.0 a -21.1 b |
0.0 a -244.5 b |
0.0 a -21.8 b |
0.0 a -21.8 b |
0.0 a -19.7 b |
0.0 a -17.9 b |
0.0 a -23.2 b |
0.0 a -18.6 b |
0.0 a -20.1 b |
0.0 a -20.7 b |
0.0 a -20.2 b |
0.0 a -20.8 b |
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density functional | BLYP | 0.0 a 8.1 b |
0.0 a -7.0 b |
0.0 a -6.5 b |
0.0 a -10.4 b |
0.0 a -7.9 b |
0.0 a -7.4 b |
0.0 a -7.8 b |
0.0 a -8.0 b |
0.0 a -7.5 b |
0.0 a -5.8 b |
0.0 a -4.0 b |
0.0 a -7.2 b |
0.0 a -6.4 b |
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B1B95 | 0.0 a 6581.7 b |
0.0 a -7.2 b |
0.0 a 7326.2 b |
0.0 a -8.1 b |
0.0 a -8.3 b |
0.0 a -8.5 b |
0.0 a -17.8 b |
0.0 a -7.7 b |
0.0 a -6.8 b |
0.0 a -4.4 b |
0.0 a -7.1 b |
0.0 a -5.5 b |
0.0 a -8.1 b |
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B3LYP | 0.0 a 3.2 b |
0.0 a -9.6 b |
0.0 a -9.1 b |
0.0 a -13.9 b |
0.0 a -10.1 b |
0.0 a -10.5 b |
0.0 a -10.6 b |
0.0 a -10.0 b |
0.0 a -8.4 b |
0.0 a -7.7 b |
0.0 a -11.1 b |
0.0 a -6.6 b |
0.0 a -8.7 b |
0.0 a -10.0 b |
0.0 a -9.5 b |
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B3LYPultrafine | 0.0 a -10.7 b |
0.0 a -9.6 b |
0.0 a -10.0 b |
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B3PW91 | 0.0 a 2.1 b |
0.0 a -7.1 b |
0.0 a -7.7 b |
0.0 a -11.9 b |
0.0 a -9.6 b |
0.0 a -8.9 b |
0.0 a -9.2 b |
0.0 a -8.9 b |
0.0 a -8.2 b |
0.0 a -7.5 b |
0.0 a -4.9 b |
0.0 a -8.3 b |
0.0 a -7.0 b |
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mPW1PW91 | 0.0 a 1.3 b |
0.0 a -7.1 b |
0.0 a -7.8 b |
0.0 a -12.3 b |
0.0 a -9.8 b |
0.0 a -9.1 b |
0.0 a -9.4 b |
0.0 a -9.2 b |
0.0 a -8.5 b |
0.0 a -7.7 b |
0.0 a -4.9 b |
0.0 a -2.7 b |
0.0 a -7.1 b |
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M06-2X | 0.0 a -7.4 b |
0.0 a -8.1 b |
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PBEPBE | 0.0 a 7.4 b |
0.0 a -2.3 b |
0.0 a -3.5 b |
0.0 a -6.6 b |
0.0 a -5.4 b |
0.0 a -4.8 b |
0.0 a -5.0 b |
0.0 a -5.0 b |
0.0 a -4.2 b |
0.0 a -5.6 b |
0.0 a -0.6 b |
0.0 a -4.2 b |
0.0 a -3.0 b |
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PBEPBEultrafine | 0.0 a -5.4 b |
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PBE1PBE | 0.0 a -9.1 b |
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HSEh1PBE | 0.0 a -6.6 b |
0.0 a -9.1 b |
0.0 a -8.7 b |
0.0 a -7.8 b |
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TPSSh | 0.0 a -10.4 b |
0.0 a -10.3 b |
0.0 a -8.8 b |
0.0 a -9.5 b |
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wB97X-D | 0.0 a -9.4 b |
0.0 a -10.4 b |
0.0 a -9.9 b |
0.0 a -9.0 b |
0.0 a -10.6 b |
0.0 a -9.9 b |
0.0 a -9.0 b |
0.0 a -9.3 b |
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B97D3 | 0.0 a -4.6 b |
0.0 a -6.0 b |
0.0 a -5.7 b |
0.0 a -5.2 b |
0.0 a -3.4 b |
0.0 a -6.5 b |
0.0 a -5.3 b |
0.0 a -5.8 b |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 3.2 b |
0.0 a -8.6 b |
0.0 a -4.7 b |
0.0 a -11.6 b |
0.0 a -2.7 b |
0.0 a -2.3 b |
0.0 a -1.4 b |
0.0 a -2.9 b |
0.0 a -0.2 b |
0.0 a -4.2 b |
0.0 a 1.3 b |
0.0 a -1.4 b |
0.0 a -1.2 b |
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MP2=FULL | 0.0 a -2.1 b |
0.0 a -1.7 b |
0.0 a 0.9 b |
0.0 a -0.7 b |
0.0 a -2.4 b |
0.0 a -1.5 b |
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MP3 | 0.0 a -10.1 b |
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MP3=FULL | 0.0 a -9.6 b |
0.0 a -6.9 b |
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B2PLYP | 0.0 a -8.2 b |
0.0 a -6.9 b |
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Configuration interaction | CID | 0.0 a -12.4 b |
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CISD | 0.0 a -12.2 b |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -13.2 b |
0.0 a -7.5 b |
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Coupled Cluster | CCD | 0.0 a -8.5 b |
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CCSD(T) | 0.0 a -5.6 b |
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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 | cc-pV(T+d)Z | 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 -29.1 b |
0.0 a -22.9 b |
0.0 a -30.2 b |
0.0 a -22.4 b |
0.0 a -31.7 b |
0.0 a -28.4 b |
0.0 a -20.0 b |
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density functional | B1B95 | 0.0 a -10.1 b |
0.0 a -8.3 b |
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B3LYP | 0.0 a -13.6 b |
0.0 a -11.2 b |
0.0 a -13.6 b |
0.0 a -10.5 b |
0.0 a -12.9 b |
0.0 a -11.7 b |
0.0 a -9.0 b |
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PBEPBE | 0.0 a -3.7 b |
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Moller Plesset perturbation | MP2 | 0.0 a -7.8 b |
0.0 a -2.4 b |
0.0 a -7.5 b |
0.0 a 0.2 b |
0.0 a -7.4 b |
0.0 a -4.2 b |
0.0 a -1.7 b |