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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 | FNS | 13537387 | Thionitrosyl fluoride | ![]() |
|
| b | FSN | 18820638 | Thiazyl fluoride | ![]() |
| semi-empirical | PM6 | 88.8 b |
|---|---|---|
| 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 | cc-pCVDZ | cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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 NC |
| ROHF | 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 |
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 |
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 |
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 |
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 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 |
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 |
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 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 |
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 |
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 |
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 |
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 |
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 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 |
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 | cc-pCVDZ | cc-pCVTZ | ||
| 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 |
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 |
NC NC |
NC NC |
NC NC |
|
| ROMP2 | NC | NC | NC | |||||||||||||||||||
| MP3 | NC NC |
NC 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 |
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 |
NC NC |
NC NC |
||||||||||
| MP4=FULL | NC NC |
NC NC |
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 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 |
NC NC |
NC NC |
|||
| Configuration interaction | CID | NC NC |
NC NC |
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 |
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 | cc-pCVDZ | cc-pCVTZ | ||
| 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 |
NC NC |
|||
| QCISD(T) | NC NC |
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 |
NC NC |
NC NC |
||||||||||
| QCISD(TQ) | NC |
NC |
NC |
NC |
NC |
|||||||||||||||||
| QCISD(TQ)=FULL | 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 |
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 |
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 |
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 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 | cc-pCVDZ | cc-pCVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||
| density functional | LSDA | NC |
||||||||
| BLYP | NC |
|||||||||
| B1B95 | NC |
|||||||||
| B3LYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
|||
| B3LYPultrafine | NC |
|||||||||
| B3PW91 | NC |
|||||||||
| mPW1PW91 | NC |
|||||||||
| M06-2X | NC |
|||||||||
| PBEPBE | NC |
|||||||||
| PBEPBEultrafine | NC |
|||||||||
| PBE1PBE | NC |
|||||||||
| HSEh1PBE | NC |
|||||||||
| TPSSh | NC |
|||||||||
| wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
|||
| B97D3 | NC |
|||||||||
| Moller Plesset perturbation | MP2 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
||
| MP2=FULL | NC |
|||||||||
| MP3 | NC |
|||||||||
| MP3=FULL | NC |
|||||||||
| MP4 | 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 |
|||||||||
| Coupled Cluster | CCD | NC |
||||||||
| CCSD | NC |
|||||||||
| CCSD=FULL | NC |
|||||||||
| CCSD(T) | NC |
|||||||||
| CCSD(T)=FULL | NC |