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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 |