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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 | ClNO2 | 13444901 | Nitryl chloride | 0.0 | ![]() |
| b | ClONO | 65283989 | chlorine nitrite | ![]() |
| composite | G3B3 | 0.0 a 43.5 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 -144.9 b |
0.0 a -64.3 b |
0.0 a -72.7 b |
0.0 a -5.4 b |
0.0 a 16.5 b |
0.0 a 16.5 b |
0.0 a 20.7 b |
0.0 a 26.2 b |
0.0 a 26.2 b |
0.0 a 25.9 b |
0.0 a 20.9 b |
0.0 a 23.2 b |
0.0 a 24.8 b |
0.0 a 27.9 b |
0.0 a 25.4 b |
0.0 a 25.2 b |
|
| density functional | LSDA | 0.0 a -24.7 b |
0.0 a 21.6 b |
0.0 a 58.2 b |
0.0 a 67.0 b |
0.0 a 67.0 b |
0.0 a 70.7 b |
0.0 a 74.9 b |
0.0 a 74.9 b |
0.0 a 71.5 b |
0.0 a 70.9 b |
0.0 a 75.1 b |
0.0 a 73.3 b |
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| BLYP | 0.0 a -47.4 b |
0.0 a 7.4 b |
0.0 a -4.9 b |
0.0 a 33.2 b |
0.0 a 45.4 b |
0.0 a 45.4 b |
0.0 a 48.4 b |
0.0 a 49.9 b |
0.0 a 49.9 b |
0.0 a 51.4 b |
0.0 a 48.2 b |
0.0 a 53.5 b |
0.0 a 51.6 b |
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| B1B95 | 0.0 a -45.5 b |
0.0 a 12.1 b |
0.0 a 73.1 b |
0.0 a 55.8 b |
0.0 a 75.5 b |
0.0 a 78.9 b |
0.0 a 88.7 b |
0.0 a 88.7 b |
0.0 a 79.0 b |
0.0 a 82.5 b |
0.0 a 61.0 b |
0.0 a 62.5 b |
0.0 a 60.4 b |
|||||
| B3LYP | 0.0 a -56.1 b |
0.0 a 4.7 b |
0.0 a -9.7 b |
0.0 a 41.5 b |
0.0 a 50.4 b |
0.0 a 50.4 b |
0.0 a 53.4 b |
0.0 a 61.4 b |
0.0 a 61.4 b |
0.0 a 55.3 b |
0.0 a 58.9 b |
0.0 a 56.6 b |
0.0 a 57.1 b |
0.0 a 56.1 b |
||||
| B3LYPultrafine | 0.0 a 50.5 b |
0.0 a 53.4 b |
0.0 a 56.7 b |
0.0 a 56.2 b |
||||||||||||||
| B3PW91 | 0.0 a -44.7 b |
0.0 a 13.3 b |
0.0 a -1.9 b |
0.0 a 50.5 b |
0.0 a 59.8 b |
0.0 a 59.8 b |
0.0 a 62.5 b |
0.0 a 71.3 b |
0.0 a 71.3 b |
0.0 a 64.5 b |
0.0 a 66.4 b |
0.0 a 66.1 b |
0.0 a 66.4 b |
0.0 a 65.5 b |
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| mPW1PW91 | 0.0 a -48.6 b |
0.0 a 5.8 b |
0.0 a -4.9 b |
0.0 a 50.7 b |
0.0 a 55.0 b |
0.0 a 55.0 b |
0.0 a 58.0 b |
0.0 a 67.2 b |
0.0 a 71.4 b |
0.0 a 63.9 b |
0.0 a 62.0 b |
0.0 a 61.5 b |
0.0 a 66.2 b |
|||||
| M06-2X | 0.0 a -29.5 b |
0.0 a 41.0 b |
0.0 a 46.7 b |
0.0 a 45.9 b |
0.0 a 46.0 b |
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| PBEPBE | 0.0 a -34.6 b |
0.0 a 16.8 b |
0.0 a 3.6 b |
0.0 a 43.5 b |
0.0 a 56.5 b |
0.0 a 56.5 b |
0.0 a 59.5 b |
0.0 a 61.7 b |
0.0 a 61.7 b |
0.0 a 62.4 b |
0.0 a 59.5 b |
0.0 a 64.8 b |
0.0 a 62.7 b |
0.0 a 64.8 b |
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| PBEPBEultrafine | 0.0 a 56.5 b |
|||||||||||||||||
| PBE1PBE | 0.0 a 60.7 b |
|||||||||||||||||
| HSEh1PBE | 0.0 a 12.0 b |
0.0 a 60.6 b |
0.0 a 63.5 b |
0.0 a 66.9 b |
||||||||||||||
| TPSSh | 0.0 a 51.0 b |
0.0 a 53.4 b |
0.0 a 56.5 b |
|||||||||||||||
| wB97X-D | 0.0 a -8.8 b |
0.0 a 52.4 b |
0.0 a 55.1 b |
0.0 a 64.6 b |
0.0 a 61.5 b |
0.0 a -28.0 b |
0.0 a 58.9 b |
0.0 a 58.7 b |
||||||||||
| B97D3 | 0.0 a 65.8 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 | ||
| Moller Plesset perturbation | MP2 | 0.0 a -49.3 b |
0.0 a 6.3 b |
0.0 a -12.6 b |
0.0 a 39.5 b |
0.0 a 61.7 b |
0.0 a 61.7 b |
0.0 a 85.7 b |
0.0 a 85.7 b |
0.0 a 72.8 b |
0.0 a 72.1 b |
0.0 a 79.2 b |
0.0 a 69.7 b |
0.0 a 70.5 b |
0.0 a 66.7 b |
|||
| MP2=FULL | 0.0 a 6.4 b |
0.0 a 62.5 b |
0.0 a 62.5 b |
0.0 a 64.0 b |
0.0 a 87.0 b |
0.0 a 87.0 b |
0.0 a 75.6 b |
0.0 a 79.8 b |
0.0 a 75.2 b |
0.0 a 71.0 b |
0.0 a 73.2 b |
|||||||
| MP3 | 0.0 a 34.4 b |
|||||||||||||||||
| MP3=FULL | 0.0 a 35.1 b |
0.0 a 38.9 b |
||||||||||||||||
| MP4 | 0.0 a 50.1 b |
|||||||||||||||||
| B2PLYP | 0.0 a 51.3 b |
0.0 a 57.7 b |
0.0 a 57.0 b |
0.0 a 55.5 b |
||||||||||||||
| Configuration interaction | CID | 0.0 a 31.5 b |
||||||||||||||||
| CISD | 0.0 a 30.8 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 -33.7 b |
0.0 a 26.0 b |
0.0 a 26.0 b |
0.0 a 28.6 b |
0.0 a 45.7 b |
0.0 a 45.7 b |
0.0 a 39.4 b |
0.0 a 38.0 b |
0.0 a 36.8 b |
||||||||
| Coupled Cluster | CCD | 0.0 a 29.7 b |
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| CCSD | 0.0 a 25.7 b |
0.0 a 39.0 b |
0.0 a 37.9 b |
0.0 a 37.0 b |
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| CCSD=FULL | 0.0 a 26.5 b |
0.0 a 42.4 b |
0.0 a 43.4 b |
0.0 a 43.3 b |
||||||||||||||
| CCSD(T) | 0.0 a 33.4 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 -1.6 b |
0.0 a 18.2 b |
0.0 a -2.7 b |
0.0 a 19.7 b |
0.0 a -6.0 b |
0.0 a -6.9 b |
0.0 a 24.4 b |
||
| density functional | B3LYP | 0.0 a 36.2 b |
0.0 a 42.7 b |
0.0 a 35.2 b |
0.0 a 44.3 b |
0.0 a 40.8 b |
0.0 a 40.1 b |
0.0 a 56.4 b |
||
| PBEPBE | 0.0 a 65.5 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 33.0 b |
0.0 a 54.0 b |
0.0 a 36.4 b |
0.0 a 55.5 b |
0.0 a 33.8 b |
0.0 a 31.7 b |
0.0 a 68.5 b |