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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
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 |