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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 | ![]() |
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| b | C4H12N2 | 4426486 | 1,2-Butanediamine | ![]() |
| composite | G3B3 | 0.0 a 18.3 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 4.8 b |
0.0 a 13.4 b |
0.0 a 13.4 b |
0.0 a 10.9 b |
0.0 a 5.3 b |
0.0 a 6.0 b |
0.0 a 6.1 b |
0.0 a 5.2 b |
0.0 a 6.5 b |
0.0 a 5.9 b |
0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a 5.9 b |
0.0 a 5.9 b |
0.0 a 5.8 b |
0.0 a 5.9 b |
0.0 a 5.8 b |
| density functional | LSDA | 0.0 a -0.1 b |
0.0 a 12.2 b |
0.0 a 12.2 b |
0.0 a 15.5 b |
0.0 a 14.3 b |
0.0 a 14.8 b |
0.0 a 14.1 b |
0.0 a 13.3 b |
0.0 a 15.0 b |
0.0 a 15.1 b |
0.0 a 15.1 b |
0.0 a 14.8 b |
0.0 a 14.3 b |
0.0 a 14.8 b |
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| BLYP | 0.0 a 8.2 b |
0.0 a 12.0 b |
0.0 a 12.3 b |
0.0 a 10.2 b |
0.0 a 10.2 b |
0.0 a 8.4 b |
0.0 a 9.9 b |
0.0 a 10.5 b |
0.0 a 10.0 b |
0.0 a 8.5 b |
0.0 a 7.8 b |
0.0 a 8.5 b |
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| B1B95 | 0.0 a 8.1 b |
0.0 a 13.4 b |
0.0 a 13.4 b |
0.0 a 12.8 b |
0.0 a 10.0 b |
0.0 a 10.7 b |
0.0 a 10.6 b |
0.0 a 9.5 b |
0.0 a 11.2 b |
0.0 a 10.8 b |
0.0 a 10.4 b |
0.0 a 10.9 b |
0.0 a 10.0 b |
0.0 a 10.9 b |
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| B3LYP | 0.0 a 8.0 b |
0.0 a 12.7 b |
0.0 a 12.7 b |
0.0 a 12.0 b |
0.0 a 9.1 b |
0.0 a 9.6 b |
0.0 a 8.4 b |
0.0 a 7.9 b |
0.0 a 9.6 b |
0.0 a 9.5 b |
0.0 a 8.7 b |
0.0 a 8.8 b |
0.0 a 9.6 b |
0.0 a 8.5 b |
0.0 a 7.8 b |
0.0 a 8.2 b |
0.0 a 8.5 b |
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| B3LYPultrafine | 0.0 a 9.3 b |
0.0 a 8.2 b |
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| B3PW91 | 0.0 a 7.6 b |
0.0 a 13.6 b |
0.0 a 13.6 b |
0.0 a 12.2 b |
0.0 a 9.1 b |
0.0 a 9.7 b |
0.0 a 9.0 b |
0.0 a 8.4 b |
0.0 a 10.0 b |
0.0 a 9.3 b |
0.0 a 9.8 b |
0.0 a 8.7 b |
0.0 a 8.3 b |
0.0 a 8.7 b |
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| mPW1PW91 | 0.0 a 7.8 b |
0.0 a 14.1 b |
0.0 a 14.1 b |
0.0 a 12.7 b |
0.0 a 9.5 b |
0.0 a 10.1 b |
0.0 a 9.5 b |
0.0 a 8.9 b |
0.0 a 10.5 b |
0.0 a 9.9 b |
0.0 a 10.2 b |
0.0 a 9.4 b |
0.0 a 8.9 b |
0.0 a 9.4 b |
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| M06-2X | 0.0 a 16.7 b |
0.0 a 13.3 b |
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| PBEPBE | 0.0 a 8.0 b |
0.0 a 14.0 b |
0.0 a 14.0 b |
0.0 a 13.5 b |
0.0 a 11.8 b |
0.0 a 12.3 b |
0.0 a 10.8 b |
0.0 a 10.8 b |
0.0 a 12.2 b |
0.0 a 12.0 b |
0.0 a 12.3 b |
0.0 a 11.0 b |
0.0 a 10.0 b |
0.0 a 11.0 b |
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| PBEPBEultrafine | 0.0 a 11.7 b |
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| PBE1PBE | 0.0 a 10.4 b |
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| HSEh1PBE | 0.0 a 14.5 b |
0.0 a 10.5 b |
0.0 a 10.3 b |
0.0 a 10.4 b |
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| TPSSh | 0.0 a 9.2 b |
0.0 a 8.6 b |
0.0 a 9.5 b |
0.0 a 8.7 b |
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| wB97X-D | 0.0 a 17.7 b |
0.0 a 12.7 b |
0.0 a 12.9 b |
0.0 a 13.8 b |
0.0 a 13.0 b |
0.0 a 12.9 b |
0.0 a 12.7 b |
0.0 a 12.8 b |
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| B97D3 | 0.0 a 18.2 b |
0.0 a 15.2 b |
0.0 a 13.6 b |
0.0 a 15.5 b |
0.0 a 14.0 b |
0.0 a 14.1 b |
0.0 a 13.9 b |
0.0 a 13.4 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 10.3 b |
0.0 a 20.0 b |
0.0 a 20.0 b |
0.0 a 20.1 b |
0.0 a 16.6 b |
0.0 a 16.8 b |
0.0 a 18.6 b |
0.0 a 18.4 b |
0.0 a 17.0 b |
0.0 a 18.8 b |
0.0 a 17.6 b |
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| MP2=FULL | 0.0 a 16.8 b |
0.0 a 18.8 b |
0.0 a 18.6 b |
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| MP3 | 0.0 a 13.3 b |
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| MP3=FULL | 0.0 a 13.5 b |
0.0 a 13.8 b |
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| B2PLYP | 0.0 a 12.0 b |
0.0 a 11.9 b |
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| B2PLYP=FULLultrafine | 0.0 a 12.1 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 7.6 b |
0.0 a 4.0 b |
0.0 a 8.2 b |
0.0 a 5.7 b |
0.0 a 8.5 b |
0.0 a 8.7 b |
0.0 a 5.9 b |
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| density functional | B1B95 | 0.0 a 10.1 b |
0.0 a 9.4 b |
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| B3LYP | 0.0 a 9.4 b |
0.0 a 8.2 b |
0.0 a 10.1 b |
0.0 a 8.8 b |
0.0 a 10.8 b |
0.0 a 10.8 b |
0.0 a 8.5 b |
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| PBEPBE | 0.0 a 10.9 b |
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| Moller Plesset perturbation | MP2 | 0.0 a 17.4 b |
0.0 a 16.3 b |
0.0 a 21.1 b |
0.0 a 20.6 b |
0.0 a 18.4 b |
0.0 a 18.8 b |
0.0 a 17.0 b |
| cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 7.6 b |
0.0 a 5.3 b |
0.0 a 5.3 b |
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| MP2FC// B3LYP/6-31G* | 0.0 a 17.0 b |
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| MP2FC// MP2FC/6-31G* | 0.0 a 17.6 b |
0.0 a 16.4 b |
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| Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 12.9 b |