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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 | CH3C6H4CH3 | 108383 | meta-xylene | 0.0 | ![]() |
b | CH3C6H4CH3 | 106423 | paraxylene | 0.7 | ![]() |
c | C6H5CH2CH3 | 100414 | Ethylbenzene | 12.6 | ![]() |
semi-empirical | AM1 | 35.6 c |
---|---|---|
PM3 | 0.0 a -0.3 b 19.5 c |
|
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | NC |
|
G3B3 | 0.0 a 426.7 c |
|
G3MP2 | NC |
|
G4 | 0.0 a 18.0 c |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC |
NC |
NC |
NC |
0.0 a 9.1 c |
NC |
NC |
NC |
NC |
NC |
0.0 a 8.3 c |
NC |
NC |
NC |
NC |
NC |
NC |
|
density functional | BLYP | NC |
NC |
NC |
NC |
b c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
B1B95 | 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 |
c |
0.0 a 11.2 c |
NC |
NC |
NC |
|||||
B3LYPultrafine | NC |
NC |
NC |
||||||||||||||||
B3PW91 | 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 |
|||||||
M06-2X | 0.0 a 4.5 c |
||||||||||||||||||
PBEPBE | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
PBEPBEultrafine | NC |
||||||||||||||||||
PBE1PBE | c |
||||||||||||||||||
HSEh1PBE | c |
0.0 a 13.8 c |
0.0 a 12.6 c |
0.0 a 13.2 c |
|||||||||||||||
TPSSh | c |
c |
c |
c |
|||||||||||||||
wB97X-D | c |
c |
b c |
c |
b c |
b c |
c |
c |
|||||||||||
B97D3 | 0.0 a 6.8 c |
c |
c |
c |
c |
c |
c |
c |
|||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
c |
NC |
NC |
c |
NC |
c |
NC |
NC |
NC |
NC |
NC |
|||
MP2=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
MP3 | NC |
||||||||||||||||||
MP3=FULL | c |
c |
|||||||||||||||||
B2PLYP | 0.0 a 12.7 c |
NC |
|||||||||||||||||
Configuration interaction | CID | NC |
|||||||||||||||||
CISD | 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
NC |
NC |
|||||||||||||||
Coupled Cluster | CCD | 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 | 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 | NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 8.7 c |
||
density functional | B1B95 | NC |
NC |
|||||||
B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
c |
|||
PBEPBE | 0.0 a 0.3 b 13.9 c |
|||||||||
Moller Plesset perturbation | MP2 | NC |
NC |
NC |
NC |
NC |
NC |
b c |