|   | 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 | HNO+ | 14332286 | Nitrosyl hydride cation |  | |
| b | NOH+ | 35337598 | O-protonated nitric oxide |  | 
| semi-empirical | PM3 | 955.0 a | 
|---|---|---|
| composite | G1 | NC NC | 
| G2MP2 | NC NC | |
| G2 | NC NC | |
| G3 | NC NC | |
| G3B3 | NC NC | |
| G4 | NC NC | |
| CBS-Q | NC NC | 
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | 
| ROHF | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |
| density functional | LSDA | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC | NC NC | NC NC | NC | |||
| BLYP | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| B1B95 | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC | |||
| B3LYP | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |
| B3LYPultrafine | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||||||
| B3PW91 | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| mPW1PW91 | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| M06-2X | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| PBEPBE | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| PBEPBEultrafine | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||||||
| PBE1PBE | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| HSEh1PBE | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| TPSSh | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |
| wB97X-D | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |
| B97D3 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC NC | NC | NC | NC | NC NC | NC NC | NC | NC | NC | NC NC | NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC | NC | 
| MP2=FULL | NC NC | NC | NC | NC | NC NC | NC NC | NC | NC | NC | NC NC | NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |
| ROMP2 | NC | NC | NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC | NC NC | NC | NC | NC | NC | |
| MP3 | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC | NC | |||||||||||||
| MP3=FULL | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | ||||
| MP4 | NC NC | NC NC | NC NC | NC | NC | NC NC | NC NC | NC | NC NC | NC | NC | ||||||||||
| MP4=FULL | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||||||||||
| B2PLYP | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| B2PLYP=FULL | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| Configuration interaction | CID | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | NC | NC | NC | ||||||||||
| CISD | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | NC | NC | NC | |||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| QCISD(T) | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||||||||||
| QCISD(T)=FULL | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | ||||||||||
| QCISD(TQ) | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | |||||||||||||
| QCISD(TQ)=FULL | NC NC | NC NC | NC | NC NC | NC NC | NC | NC NC | NC | NC | ||||||||||||
| Coupled Cluster | CCD | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||
| CCSD | NC NC | NC | NC | NC | NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||||
| CCSD=FULL | NC NC | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | NC | |||||||||
| CCSD(T) | NC NC | NC NC | NC | NC NC | NC | NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | |||||
| CCSD(T)=FULL | NC NC | NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC NC | NC | NC | ||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | 
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -66705.6 a -66730.9 b | -66936.2 a -66920.4 b | -66719.5 a -66743.2 b | -66953.7 a -66934.7 b | NC NC | NC NC | NC NC | ||
| ROHF | NC | |||||||||
| density functional | BLYP | NC | ||||||||
| B1B95 | NC | |||||||||
| B3LYP | -68081.6 a -68043.7 b | -68234.5 a -68184.1 b | -68095.1 a -68057.0 b | -68250.5 a -68197.4 b | NC NC | NC NC | NC NC | |||
| B3LYPultrafine | NC | |||||||||
| B3PW91 | NC | |||||||||
| mPW1PW91 | NC | |||||||||
| M06-2X | NC | |||||||||
| PBEPBE | NC NC | |||||||||
| PBEPBEultrafine | NC | |||||||||
| PBE1PBE | NC | |||||||||
| HSEh1PBE | NC | |||||||||
| TPSSh | NC | |||||||||
| wB97X-D | -68065.9 a -68023.9 b | -68223.6 a -68171.0 b | -68078.9 a -68036.5 b | -68240.5 a -68184.9 b | NC NC | NC NC | NC | |||
| B97D3 | NC | |||||||||
| Moller Plesset perturbation | MP2 | -67177.6 b | -67660.0 b | -67366.4 a -67250.6 b | -67815.7 a -67722.7 b | NC NC | NC | NC NC | ||
| MP2=FULL | NC | |||||||||
| ROMP2 | NC | |||||||||
| MP3 | NC | |||||||||
| MP3=FULL | NC | |||||||||
| MP4=FULL | NC | |||||||||
| B2PLYP | NC | |||||||||
| B2PLYP=FULL | NC | |||||||||
| Configuration interaction | CID | NC | ||||||||
| CISD | NC | |||||||||
| Quadratic configuration interaction | QCISD | NC | ||||||||
| QCISD(T) | NC | |||||||||
| QCISD(T)=FULL | NC | |||||||||
| QCISD(TQ) | NC | |||||||||
| QCISD(TQ)=FULL | NC | |||||||||
| Coupled Cluster | CCD | NC | ||||||||
| CCSD | NC | |||||||||
| CCSD=FULL | NC | |||||||||
| CCSD(T) | NC | |||||||||
| CCSD(T)=FULL | NC |