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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 | C2H6N2O2 | 4164287 | Dimethylnitroamine | ![]() |
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| b | C2H6N2O2 | 37765154 | (E)-Azodioxymethane | ![]() |
| composite | G1 | 0.0 a 70.6 b |
|---|---|---|
| G2MP2 | 0.0 a 65.3 b |
|
| G3B3 | 0.0 a 66.2 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 197.6 b |
0.0 a 93.0 b |
0.0 a 93.0 b |
0.0 a 85.8 b |
0.0 a 126.9 b |
0.0 a 125.9 b |
0.0 a 114.0 b |
0.0 a 126.0 b |
0.0 a 125.0 b |
0.0 a 130.3 b |
0.0 a 119.2 b |
0.0 a 119.3 b |
0.0 a 128.1 b |
0.0 a 122.5 b |
0.0 a 114.6 b |
0.0 a 118.7 b |
0.0 a 122.5 b |
0.0 a 118.8 b |
| density functional | LSDA | 0.0 a 80.3 b |
0.0 a 63.2 b |
0.0 a 63.2 b |
0.0 a 50.0 b |
0.0 a 65.0 b |
0.0 a 64.8 b |
0.0 a 56.1 b |
0.0 a 63.3 b |
0.0 a 62.6 b |
0.0 a 69.1 b |
0.0 a 65.2 b |
0.0 a 62.4 b |
0.0 a 57.9 b |
0.0 a 62.4 b |
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| BLYP | 0.0 a 63.3 b |
0.0 a 54.9 b |
0.0 a 43.1 b |
0.0 a 60.1 b |
0.0 a 59.9 b |
0.0 a 50.6 b |
0.0 a 57.7 b |
0.0 a 63.6 b |
0.0 a 59.9 b |
0.0 a 57.0 b |
0.0 a 52.3 b |
0.0 a 57.0 b |
|||||||
| B1B95 | 0.0 a 91.3 b |
0.0 a 68.7 b |
0.0 a 68.7 b |
0.0 a 60.9 b |
0.0 a 79.6 b |
0.0 a 70.0 b |
0.0 a 77.9 b |
0.0 a 77.1 b |
0.0 a 83.8 b |
0.0 a 80.6 b |
0.0 a 78.9 b |
0.0 a 74.3 b |
0.0 a 78.9 b |
||||||
| B3LYP | 0.0 a 89.9 b |
0.0 a 65.3 b |
0.0 a 65.3 b |
0.0 a 55.7 b |
0.0 a 75.8 b |
0.0 a 75.4 b |
0.0 a 65.5 b |
0.0 a 73.9 b |
0.0 a 73.3 b |
0.0 a 79.2 b |
0.0 a 69.9 b |
0.0 a 70.0 b |
0.0 a 75.7 b |
0.0 a 72.4 b |
0.0 a 66.9 b |
0.0 a 69.7 b |
0.0 a 72.4 b |
||
| B3LYPultrafine | 0.0 a 75.9 b |
0.0 a 69.6 b |
|||||||||||||||||
| B3PW91 | 0.0 a 100.0 b |
0.0 a 66.9 b |
0.0 a 66.9 b |
0.0 a 57.5 b |
0.0 a 78.1 b |
0.0 a 77.7 b |
0.0 a 68.9 b |
0.0 a 76.4 b |
0.0 a 75.8 b |
0.0 a 81.1 b |
0.0 a 77.8 b |
0.0 a 75.1 b |
0.0 a 70.0 b |
0.0 a 75.1 b |
|||||
| mPW1PW91 | 0.0 a 107.7 b |
0.0 a 69.5 b |
0.0 a 69.5 b |
0.0 a 60.7 b |
0.0 a 82.2 b |
0.0 a 81.7 b |
0.0 a 72.6 b |
0.0 a 80.5 b |
0.0 a 79.8 b |
0.0 a 85.3 b |
0.0 a 81.8 b |
0.0 a 84.5 b |
0.0 a 73.5 b |
0.0 a 84.5 b |
|||||
| M06-2X | 0.0 a 81.4 b |
0.0 a 95.5 b |
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| PBEPBE | 0.0 a 73.8 b |
0.0 a 57.6 b |
0.0 a 57.6 b |
0.0 a 46.6 b |
0.0 a 64.0 b |
0.0 a 63.9 b |
0.0 a 55.3 b |
0.0 a 62.0 b |
0.0 a 61.5 b |
0.0 a 67.0 b |
0.0 a 63.8 b |
0.0 a 61.0 b |
0.0 a 56.3 b |
0.0 a 61.0 b |
|||||
| PBEPBEultrafine | 0.0 a 64.0 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 83.1 b |
||||||||||||||||||
| HSEh1PBE | 0.0 a 69.5 b |
0.0 a 81.8 b |
0.0 a 72.0 b |
0.0 a 78.5 b |
|||||||||||||||
| TPSSh | 0.0 a 72.2 b |
0.0 a 63.3 b |
0.0 a 75.5 b |
0.0 a 69.6 b |
|||||||||||||||
| wB97X-D | 0.0 a 78.9 b |
0.0 a 91.1 b |
0.0 a 81.0 b |
0.0 a 89.2 b |
0.0 a 85.6 b |
0.0 a 81.0 b |
0.0 a 83.6 b |
||||||||||||
| B97D3 | 0.0 a 56.6 b |
0.0 a 65.2 b |
0.0 a 57.2 b |
0.0 a 62.8 b |
0.0 a 60.9 b |
0.0 a 61.1 b |
0.0 a 63.0 b |
0.0 a 60.9 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a 62.7 b |
0.0 a 62.7 b |
0.0 a 43.3 b |
0.0 a 65.7 b |
0.0 a 68.4 b |
0.0 a 68.3 b |
0.0 a 71.2 b |
0.0 a 72.1 b |
0.0 a 65.0 b |
0.0 a 73.6 b |
||||||||
| MP2=FULL | 0.0 a 65.9 b |
0.0 a 68.3 b |
0.0 a 71.1 b |
||||||||||||||||
| MP3 | 0.0 a 88.0 b |
||||||||||||||||||
| MP3=FULL | 0.0 a 88.2 b |
0.0 a 78.6 b |
|||||||||||||||||
| B2PLYP | 0.0 a 72.3 b |
0.0 a 70.0 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 70.2 b |
0.0 a 113.4 b |
0.0 a 72.6 b |
0.0 a 114.8 b |
0.0 a 75.2 b |
0.0 a 75.6 b |
0.0 a 121.3 b |
||
| density functional | B1B95 | 0.0 a 51.7 b |
||||||||
| B3LYP | 0.0 a 47.6 b |
0.0 a 68.9 b |
0.0 a 46.3 b |
0.0 a 68.2 b |
0.0 a 47.1 b |
0.0 a 71.8 b |
||||
| PBEPBE | 0.0 a 60.5 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 30.5 b |
0.0 a 57.4 b |
0.0 a 29.6 b |
0.0 a 56.4 b |
0.0 a 28.7 b |
0.0 a 28.6 b |
0.0 a 64.5 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 2509.5 b |
0.0 a -217.8 b |
0.0 a -217.8 b |
||
| MP2FC// B3LYP/6-31G* | 0.0 a 78.9 b |
|||||
| MP2FC// MP2FC/6-31G* | 0.0 a 57.3 b |
0.0 a 58.1 b |
||||
| Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 90.9 b |
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| CCSD(T)// MP2FC/6-31G* | 0.0 a 72.8 b |