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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 | C2H8N2 | 107153 | Ethylenediamine | ![]() |
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| b | CH3NHNHCH3 | 540738 | dimethyl hydrazine | ![]() |
| composite | G1 | 0.0 a 110.8 b |
|---|---|---|
| G2MP2 | 0.0 a 111.9 b |
|
| G3B3 | 0.0 a 112.6 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 43.1 b |
0.0 a 103.0 b |
0.0 a 103.0 b |
0.0 a 119.2 b |
0.0 a 100.4 b |
0.0 a 112.0 b |
0.0 a 118.0 b |
0.0 a 103.4 b |
0.0 a 113.8 b |
0.0 a 111.1 b |
0.0 a 116.6 b |
0.0 a 111.6 b |
0.0 a 116.1 b |
0.0 a 120.9 b |
0.0 a 118.3 b |
0.0 a 118.2 b |
|
| density functional | BLYP | 0.0 a 72.7 b |
0.0 a 72.7 b |
0.0 a 86.6 b |
0.0 a 80.2 b |
0.0 a 90.7 b |
0.0 a 100.1 b |
0.0 a 88.4 b |
0.0 a 97.5 b |
0.0 a 92.2 b |
0.0 a 92.9 b |
0.0 a 101.2 b |
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| B1B95 | 0.0 a 33.1 b |
0.0 a 85.7 b |
0.0 a 85.7 b |
0.0 a 98.8 b |
0.0 a 83.8 b |
0.0 a 99.4 b |
0.0 a 106.8 b |
0.0 a 94.5 b |
0.0 a 105.0 b |
0.0 a 100.4 b |
0.0 a 101.7 b |
0.0 a 102.4 b |
0.0 a 107.5 b |
0.0 a 104.9 b |
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| B3LYP | 0.0 a 29.3 b |
0.0 a 82.0 b |
0.0 a 82.0 b |
0.0 a 95.6 b |
0.0 a 86.1 b |
0.0 a 97.0 b |
0.0 a 105.5 b |
0.0 a 93.2 b |
0.0 a 102.9 b |
0.0 a 98.0 b |
0.0 a 107.3 b |
0.0 a 98.6 b |
0.0 a 106.3 b |
0.0 a 111.0 b |
0.0 a 109.7 b |
|||
| B3LYPultrafine | 0.0 a 109.7 b |
|||||||||||||||||
| B3PW91 | 0.0 a 88.5 b |
0.0 a 88.5 b |
0.0 a 99.8 b |
0.0 a 88.9 b |
0.0 a 100.0 b |
0.0 a 107.2 b |
0.0 a 95.6 b |
0.0 a 105.7 b |
0.0 a 101.0 b |
0.0 a 101.3 b |
0.0 a 108.4 b |
|||||||
| mPW1PW91 | 0.0 a 35.9 b |
0.0 a 90.2 b |
0.0 a 90.2 b |
0.0 a 101.5 b |
0.0 a 89.9 b |
0.0 a 101.2 b |
0.0 a 108.4 b |
0.0 a 96.3 b |
0.0 a 106.6 b |
0.0 a 102.1 b |
0.0 a 102.3 b |
0.0 a 109.3 b |
||||||
| M06-2X | 0.0 a 86.4 b |
0.0 a 87.6 b |
||||||||||||||||
| PBEPBE | 0.0 a 79.2 b |
0.0 a 79.2 b |
0.0 a 91.0 b |
0.0 a 83.2 b |
0.0 a 94.3 b |
0.0 a 102.6 b |
0.0 a 90.9 b |
0.0 a 100.8 b |
0.0 a 95.7 b |
0.0 a 96.0 b |
0.0 a 104.0 b |
|||||||
| PBE1PBE | 0.0 a 89.7 b |
|||||||||||||||||
| HSEh1PBE | 0.0 a 89.1 b |
0.0 a 89.3 b |
0.0 a 107.9 b |
0.0 a 108.9 b |
||||||||||||||
| TPSSh | 0.0 a 78.7 b |
0.0 a 96.5 b |
0.0 a 89.7 b |
0.0 a 97.6 b |
||||||||||||||
| wB97X-D | 0.0 a 92.1 b |
0.0 a 90.7 b |
0.0 a 109.7 b |
0.0 a 106.5 b |
0.0 a 110.3 b |
0.0 a 109.7 b |
0.0 a 109.2 b |
0.0 a 112.0 b |
||||||||||
| B97D3 | 0.0 a 80.4 b |
0.0 a 83.8 b |
0.0 a 102.2 b |
0.0 a 100.5 b |
0.0 a 105.6 b |
0.0 a 104.6 b |
0.0 a 103.3 b |
0.0 a 106.7 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 94.6 b |
0.0 a 94.6 b |
0.0 a 112.8 b |
0.0 a 101.0 b |
0.0 a 110.9 b |
0.0 a 105.5 b |
0.0 a 117.9 b |
0.0 a 118.3 b |
0.0 a 114.0 b |
0.0 a 120.3 b |
|||||||
| MP2=FULL | 0.0 a 94.6 b |
0.0 a 94.6 b |
0.0 a 112.8 b |
0.0 a 100.9 b |
0.0 a 110.8 b |
0.0 a 118.7 b |
0.0 a 105.8 b |
0.0 a 118.3 b |
0.0 a 113.9 b |
0.0 a 120.4 b |
||||||||
| MP3 | 0.0 a 101.7 b |
|||||||||||||||||
| MP3=FULL | 0.0 a 101.6 b |
0.0 a 117.1 b |
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| MP4 | 0.0 a 96.6 b |
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| B2PLYP | 0.0 a 91.9 b |
0.0 a 111.5 b |
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| Configuration interaction | CID | 0.0 a 95.7 b |
0.0 a 95.7 b |
0.0 a 112.6 b |
0.0 a 101.0 b |
0.0 a 104.2 b |
||||||||||||
| CISD | 0.0 a 95.1 b |
0.0 a 95.1 b |
0.0 a 112.1 b |
0.0 a 100.5 b |
0.0 a 103.8 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 90.0 b |
0.0 a 90.0 b |
0.0 a 108.3 b |
0.0 a 99.4 b |
0.0 a 107.9 b |
0.0 a 102.4 b |
0.0 a 109.1 b |
||||||||||
| QCISD(T) | 0.0 a 96.7 b |
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| Coupled Cluster | CCD | 0.0 a 91.4 b |
0.0 a 91.4 b |
0.0 a 109.5 b |
0.0 a 100.6 b |
0.0 a 109.1 b |
0.0 a 103.5 b |
0.0 a 110.0 b |
||||||||||
| CCSD | 0.0 a 99.6 b |
|||||||||||||||||
| CCSD(T) | 0.0 a 139.4 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 | 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 115.2 b |
0.0 a 101.5 b |
0.0 a 118.6 b |
0.0 a 106.7 b |
0.0 a 117.6 b |
0.0 a 117.8 b |
0.0 a 117.5 b |
||
| density functional | B3LYP | 0.0 a 95.3 b |
0.0 a 89.7 b |
0.0 a 98.6 b |
0.0 a 93.8 b |
0.0 a 97.9 b |
0.0 a 97.8 b |
0.0 a 108.2 b |
||
| PBEPBE | 0.0 a 105.7 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 108.6 b |
0.0 a 104.2 b |
0.0 a 113.0 b |
0.0 a 108.0 b |
0.0 a 111.1 b |
0.0 a 111.1 b |
0.0 a 122.1 b |
| aug-cc-pVTZ | ||
|---|---|---|
| Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a 122.5 b |
| Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 118.3 b |
| CCSD(T)// MP2FC/6-31G* | 0.0 a 117.1 b |