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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | 
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| 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  | 
|
| 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  |