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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 | C4H12N2 | 811938 | 2-Methyl-1,2-propanediamine | 0.0 | ![]() |
| b | C4H12N2 | 4426486 | 1,2-Butanediamine | 16.7 | ![]() |
| semi-empirical | AM1 | 0.0 a -22.2 b |
|---|---|---|
| PM3 | 0.0 a 16.1 b |
|
| MNDOd | 0.0 a -28.3 b |
|
| composite | G1 | 0.0 a |
| G2MP2 | 0.0 a | |
| G2 | 0.0 a | |
| G3 | 0.0 a 19.0 b |
|
| G3B3 | 0.0 a 18.2 b |
|
| G3MP2 | 0.0 a 18.6 b |
|
| G4 | 0.0 a 18.6 b |
|
| molecular mechanics | MM3 | 0.0 a 6.6 b |
| 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 4.6 b |
0.0 a 13.1 b |
0.0 a 13.1 b |
0.0 a 10.5 b |
0.0 a 5.2 b |
0.0 a 6.0 b |
0.0 a 6.1 b |
0.0 a 5.2 b |
0.0 a 6.4 b |
0.0 a 5.8 b |
0.0 a 6.4 b |
0.0 a 6.4 b |
0.0 a 6.4 b |
0.0 a 5.8 b |
0.0 a 5.8 b |
0.0 a 5.7 b |
0.0 a 5.8 b |
0.0 a 5.7 b |
| density functional | LSDA | 0.0 a -2.4 b |
0.0 a 10.7 b |
0.0 a 10.7 b |
0.0 a 14.2 b |
0.0 a 13.6 b |
0.0 a 14.1 b |
0.0 a 13.4 b |
0.0 a 12.6 b |
0.0 a 14.1 b |
0.0 a 14.3 b |
0.0 a 14.2 b |
0.0 a 13.9 b |
0.0 a 13.7 b |
0.0 a 13.9 b |
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| BLYP | 0.0 a 7.0 b |
0.0 a 11.4 b |
0.0 a 11.7 b |
0.0 a 9.8 b |
0.0 a 10.0 b |
0.0 a 8.1 b |
0.0 a 9.6 b |
0.0 a 10.1 b |
0.0 a 9.7 b |
0.0 a 8.3 b |
0.0 a 7.5 b |
0.0 a 8.3 b |
|||||||
| B1B95 | 0.0 a 6.4 b |
0.0 a 12.4 b |
0.0 a 12.4 b |
0.0 a 11.9 b |
0.0 a 9.4 b |
0.0 a 10.1 b |
0.0 a 9.8 b |
0.0 a 9.1 b |
0.0 a 10.6 b |
0.0 a 10.1 b |
0.0 a 9.9 b |
0.0 a 10.2 b |
0.0 a 9.3 b |
0.0 a 10.2 b |
|||||
| B3LYP | 0.0 a 6.9 b |
0.0 a 12.1 b |
0.0 a 12.1 b |
0.0 a 11.5 b |
0.0 a 8.9 b |
0.0 a 9.4 b |
0.0 a 8.1 b |
0.0 a 7.8 b |
0.0 a 9.3 b |
0.0 a 9.2 b |
0.0 a 8.5 b |
0.0 a 8.5 b |
0.0 a 9.3 b |
0.0 a 8.3 b |
0.0 a 7.7 b |
0.0 a 7.9 b |
0.0 a 8.3 b |
||
| B3LYPultrafine | 0.0 a 9.0 b |
0.0 a 7.9 b |
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| B3PW91 | 0.0 a 6.6 b |
0.0 a 12.9 b |
0.0 a 12.9 b |
0.0 a 11.7 b |
0.0 a 8.9 b |
0.0 a 9.5 b |
0.0 a 8.7 b |
0.0 a 8.2 b |
0.0 a 9.7 b |
0.0 a 9.0 b |
0.0 a 9.5 b |
0.0 a 8.4 b |
0.0 a 8.1 b |
0.0 a 8.5 b |
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| mPW1PW91 | 0.0 a 6.8 b |
0.0 a 13.4 b |
0.0 a 13.4 b |
0.0 a 12.1 b |
0.0 a 9.3 b |
0.0 a 9.9 b |
0.0 a 9.2 b |
0.0 a 8.7 b |
0.0 a 10.2 b |
0.0 a 9.5 b |
0.0 a 9.9 b |
0.0 a 9.1 b |
0.0 a 8.6 b |
0.0 a 9.1 b |
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| M06-2X | 0.0 a 15.9 b |
0.0 a 13.0 b |
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| PBEPBE | 0.0 a 6.6 b |
0.0 a 13.1 b |
0.0 a 13.1 b |
0.0 a 12.9 b |
0.0 a 11.4 b |
0.0 a 11.9 b |
0.0 a 10.4 b |
0.0 a 10.4 b |
0.0 a 11.8 b |
0.0 a 11.5 b |
0.0 a 11.8 b |
0.0 a 10.7 b |
0.0 a 9.7 b |
0.0 a 10.7 b |
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| PBEPBEultrafine | 0.0 a 11.4 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 10.1 b |
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| HSEh1PBE | 0.0 a 13.7 b |
0.0 a 10.2 b |
0.0 a 9.9 b |
0.0 a 10.0 b |
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| TPSSh | 0.0 a 8.7 b |
0.0 a 8.1 b |
0.0 a 9.0 b |
0.0 a 8.3 b |
|||||||||||||||
| wB97X-D | 0.0 a 17.1 b |
0.0 a 12.5 b |
0.0 a 12.8 b |
0.0 a 13.4 b |
0.0 a 12.8 b |
0.0 a 12.8 b |
0.0 a 12.4 b |
0.0 a 12.7 b |
|||||||||||
| B97D3 | 0.0 a 17.7 b |
0.0 a 14.8 b |
0.0 a 13.4 b |
0.0 a 15.1 b |
0.0 a 13.8 b |
0.0 a 13.8 b |
0.0 a 13.6 b |
0.0 a 13.2 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a 9.9 b |
0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 19.9 b |
0.0 a 16.5 b |
0.0 a 16.6 b |
0.0 a 18.5 b |
0.0 a 18.0 b |
0.0 a 16.6 b |
0.0 a 18.3 b |
0.0 a 17.3 b |
|||||||
| MP2=FULL | 0.0 a 16.7 b |
0.0 a 18.7 b |
0.0 a 18.3 b |
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| MP3 | 0.0 a 13.2 b |
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| MP3=FULL | 0.0 a 13.5 b |
0.0 a 13.4 b |
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| B2PLYP | 0.0 a 11.8 b |
0.0 a 11.6 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 6.8 b |
0.0 a 3.8 b |
0.0 a 7.8 b |
0.0 a 5.6 b |
0.0 a 7.9 b |
0.0 a 8.1 b |
0.0 a 5.8 b |
||
| density functional | B1B95 | 0.0 a 8.1 b |
0.0 a 8.2 b |
|||||||
| B3LYP | 0.0 a 8.3 b |
0.0 a 7.8 b |
0.0 a 9.3 b |
0.0 a 8.5 b |
0.0 a 9.9 b |
0.0 a 9.9 b |
0.0 a 8.2 b |
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| PBEPBE | 0.0 a 10.5 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 16.8 b |
0.0 a 16.1 b |
0.0 a 20.6 b |
0.0 a 20.5 b |
0.0 a 17.7 b |
0.0 a 18.1 b |
0.0 a 16.6 b |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 7.5 b |
0.0 a 5.2 b |
0.0 a 5.2 b |
|
| MP2FC// B3LYP/6-31G* | 0.0 a 16.8 b |
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| MP2FC// MP2FC/6-31G* | 0.0 a 17.5 b |