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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 | HSCN | 463569 | thiocyanic acid | ![]() |
|
| b | HNCS | 3129906 | Isothiocyanic acid | ![]() |
| 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 | aug-cc-pVDZ | aug-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 |
| density functional | 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 |
|
| B3LYPultrafine | 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 |
|
| 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 |
|
| 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 |
||
| 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 |
|
| PBEPBEultrafine | 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 |
|
| 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 |
|
| 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 |
|
| 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 |
|
| B97D3 | NC NC |
NC | NC | NC | NC | 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 | aug-cc-pVDZ | aug-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 |
| 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 |
|
| MP3 | 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 |
||
| MP4 | 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 |
|||||||||
| 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 |
|
| 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 |
|
| Configuration interaction | CID | 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 | |||||||||
| 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 | ||
| 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 |
|
| QCISD(T) | 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 |
||||||||||
| 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 |
|
| CCSD | 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 |
|||||||||
| CCSD(T) | 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 |
||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -67076.6 a -67139.5 b |
-67316.4 a -67274.5 b |
-67093.0 a -67150.8 b |
-67341.4 a -67297.5 b |
NC NC |
NC NC |
NC NC |
||
| density functional | BLYP | NC NC |
||||||||
| B1B95 | NC NC |
|||||||||
| B3LYP | -68739.0 a -68817.1 b |
-68902.9 a | -68753.8 a -68781.2 b |
-68926.5 a | NC NC |
NC NC |
NC NC |
|||
| B3LYPultrafine | NC NC |
|||||||||
| B3PW91 | NC NC |
|||||||||
| mPW1PW91 | NC NC |
|||||||||
| M06-2X | NC NC |
|||||||||
| PBEPBE | NC NC |
|||||||||
| PBEPBEultrafine | NC NC |
|||||||||
| PBE1PBE | NC NC |
|||||||||
| HSEh1PBE | NC NC |
|||||||||
| TPSSh | NC NC |
|||||||||
| wB97X-D | -68739.4 a -68817.3 b |
-68911.4 a | -68755.9 a -68828.6 b |
-68936.6 a | NC NC |
NC NC |
NC NC |
|||
| B97D3 | NC NC |
|||||||||
| Moller Plesset perturbation | MP2 | -67714.0 a | -68348.7 a | -67798.4 a | -68430.2 a | NC | NC | NC NC |
||
| MP2=FULL | NC NC |
|||||||||
| MP3 | NC NC |
|||||||||
| MP3=FULL | NC NC |
|||||||||
| MP4 | NC 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 |
|||||||||
| Coupled Cluster | CCD | NC NC |
||||||||
| CCSD | NC NC |
|||||||||
| CCSD=FULL | NC NC |
|||||||||
| CCSD(T) | NC NC |
|||||||||
| CCSD(T)=FULL | NC NC |