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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 | HCN+ | 74908 | hydrogen cyanide cation | ![]() |
|
b | HNC+ | 6914074 | hydrogen isocyanide cation | ![]() |
semi-empirical | AM1 | 1433.2 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 | cc-pV(T+d)Z | 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 |
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 |
||||
density functional | LSDA | 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 |
|||
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 |
|||
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 |
|
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 |
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 |
|||
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 |
|||
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 |
|||
PBEPBEultrafine | 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 |
||||
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 |
||||
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 |
||
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 |
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 | cc-pV(T+d)Z | 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 |
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 |
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 |
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 |
|||||
MP4 | NC |
NC 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 |
||||
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 |
||||
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 | cc-pV(T+d)Z | 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 | NC |
NC |
|||
QCISD(T) | NC NC |
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 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 |
||||
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 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 |
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 |
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 | cc-pV(T+d)Z | 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 | -39941.5 a -40067.8 b |
-40091.7 a -40160.8 b |
-39953.1 a -40079.3 b |
-40107.0 a -40182.8 b |
NC NC |
NC NC |
NC NC |
||
ROHF | NC NC |
|||||||||
density functional | BLYP | NC |
||||||||
B1B95 | NC NC |
|||||||||
B3LYP | -40982.9 b |
-40998.0 a -41047.7 b |
-40911.4 a -40993.8 b |
-41014.4 a -41068.3 b |
NC |
NC |
NC NC |
|||
B3LYPultrafine | NC NC |
|||||||||
B3PW91 | NC NC |
|||||||||
mPW1PW91 | NC NC |
|||||||||
M06-2X | NC NC |
|||||||||
PBEPBE | NC |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC NC |
|||||||||
HSEh1PBE | NC NC |
|||||||||
TPSSh | NC NC |
|||||||||
wB97X-D | -40894.3 a -40977.6 b |
-40999.2 a -41045.0 b |
-40908.5 a -40988.3 b |
-41015.9 a -41066.9 b |
NC NC |
NC NC |
NC NC |
|||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | -40398.8 b |
-40635.8 a -40700.5 b |
-40454.0 b |
-40694.9 a -40762.0 b |
NC |
NC |
NC NC |
||
MP2=FULL | NC NC |
|||||||||
ROMP2 | NC NC |
|||||||||
MP3 | NC NC |
|||||||||
MP3=FULL | NC NC |
|||||||||
MP4 | NC | |||||||||
MP4=FULL | NC NC |
|||||||||
B2PLYP | NC NC |
|||||||||
B2PLYP=FULL | NC NC |
|||||||||
Configuration interaction | CID | NC NC |
||||||||
CISD | NC NC |
|||||||||
Quadratic configuration interaction | QCISD | NC NC |
||||||||
QCISD(T) | NC NC |
|||||||||
QCISD(T)=FULL | NC NC |
|||||||||
QCISD(TQ) | NC NC |
|||||||||
QCISD(TQ)=FULL | NC NC |
|||||||||
Coupled Cluster | CCD | NC NC |
||||||||
CCSD | NC NC |
|||||||||
CCSD=FULL | NC NC |
|||||||||
CCSD(T) | NC NC |
|||||||||
CCSD(T)=FULL | NC NC |