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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 | OClO | 10049044 | Chlorine dioxide | 0.0 | ![]() |
b | ClOO | 17376099 | chloroperoxy radical | 1.0 | ![]() |
semi-empirical | AM1 | 0.0 a |
---|---|---|
PM3 | 0.0 a 44.9 b |
|
PM6 | 0.0 a | |
composite | G1 | 0.0 a -11.2 b |
G2MP2 | 0.0 a 9.8 b |
|
G2 | 0.0 a 5.9 b |
|
G3 | 0.0 a 12.0 b |
|
G3B3 | 0.0 a 2.7 b |
|
G3MP2 | 0.0 a 8.7 b |
|
G4 | 0.0 a 11.9 b |
|
CBS-Q | 0.0 a |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
||||||
ROHF | 0.0 a -421.4 b |
0.0 a -247.7 b |
0.0 a -181.1 b |
0.0 a -181.1 b |
0.0 a -172.9 b |
b |
0.0 a -215.8 b |
0.0 a -108.0 b |
||||||||||||
density functional | LSDA | 0.0 a -519.1 b |
0.0 a -274.3 b |
0.0 a -85.9 b |
0.0 a -247.8 b |
0.0 a -84.4 b |
0.0 a -84.4 b |
0.0 a -69.9 b |
0.0 a -103.6 b |
0.0 a -103.6 b |
0.0 a -21.4 b |
0.0 a -117.6 b |
0.0 a -20.5 b |
0.0 a -74.6 b |
||||||
BLYP | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||
B1B95 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
||||||||||
B3LYP | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||
B3LYPultrafine | b |
b |
||||||||||||||||||
B3PW91 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||
mPW1PW91 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||
M06-2X | b |
b |
||||||||||||||||||
PBEPBE | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||||
PBEPBEultrafine | b |
|||||||||||||||||||
PBE1PBE | b |
|||||||||||||||||||
HSEh1PBE | b |
b |
b |
b |
||||||||||||||||
TPSSh | b |
b |
b |
b |
||||||||||||||||
wB97X-D | b |
b |
b |
b |
b |
b |
b |
b |
||||||||||||
B97D3 | b |
b |
b |
b |
b |
b |
b |
b |
||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||
MP2=FULL | b |
b |
b |
b |
b |
b |
b |
b |
b |
|||||||||||
MP3 | 0.0 a -86.4 b |
0.0 a -86.4 b |
||||||||||||||||||
MP3=FULL | 0.0 a -83.2 b |
0.0 a -72.9 b |
||||||||||||||||||
MP4 | 0.0 a -40.2 b |
0.0 a 16.3 b |
||||||||||||||||||
B2PLYP | b |
b |
b |
|||||||||||||||||
B2PLYP=FULL | b |
b |
||||||||||||||||||
Configuration interaction | CID | 0.0 a -101.8 b |
||||||||||||||||||
CISD | 0.0 a -103.0 b |
|||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -109.8 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||||||
QCISD(T) | 0.0 a | |||||||||||||||||||
Coupled Cluster | CCD | 0.0 a -85.5 b |
||||||||||||||||||
CCSD | 0.0 a -109.4 b |
|||||||||||||||||||
CCSD(T) | 0.0 a -117.6 b |
|||||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | b |
b |
b |
||||||
density functional | B1B95 | 0.0 a -292.3 b |
0.0 a -94.0 b |
|||||||
B3LYP | b |
b |
b |
b |
b |
b |
||||
PBEPBE | b |
|||||||||
Moller Plesset perturbation | MP2 | b |
b |
b |
b |
b |
b |
b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a -64.4 b |
0.0 a 41.3 b |
||
MP4// HF/6-31G* | 0.0 a -141.9 b |
|||||
MP4// MP2/6-31G* | 0.0 a | |||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -0.7 b |
0.0 a -160.9 b |
0.0 a -43.5 b |
0.0 a -112.5 b |
0.0 a -31.3 b |
CCSD// B3LYP/6-31G* | 0.0 a -45.3 b |
0.0 a -205.9 b |
0.0 a -81.7 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a -52.2 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a | 0.0 a -141.3 b |
0.0 a -43.7 b |
0.0 a -90.2 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a -125.9 b |
0.0 a -26.5 b |
0.0 a -74.6 b |