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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 |