Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C7H8 | 544252 | cycloheptatriene | ||
b | C6H5CH3 | 108883 | toluene | 0.0 | |
c | C7H8 | 121460 | Norbornadiene | 190.0 | |
d | C7H8 | 278068 | Quadricyclane | 286.0 |
semi-empirical | AM1 | 0.0 b |
---|---|---|
PM3 | 0.0 b 525.8 c |
|
PM6 | 0.0 b |
|
MNDOd | 0.0 b |
|
composite | G1 | 0.0 b 195.8 c |
G2MP2 | 0.0 b 188.4 c |
|
G2 | 0.0 b 145.3 c |
|
G3 | 0.0 b 150.9 c -71.9 d |
|
G3B3 | 0.0 b 146.6 c |
|
G3MP2 | 0.0 b 193.8 c |
|
G4 | 0.0 b 189.6 c |
|
CBS-Q | NC NC |
|
molecular mechanics | MM3 | 0.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 b 143.9 c |
NC |
NC |
0.0 b 262.2 c |
0.0 b 231.0 c |
0.0 b 231.3 c |
0.0 b 233.6 c |
NC |
0.0 b 228.7 c |
0.0 b 229.0 c |
0.0 b |
0.0 b 233.1 c |
0.0 b 230.2 c |
0.0 b 233.9 c |
NC |
0.0 b 234.1 c |
0.0 b |
0.0 b 234.2 c |
density functional | LSDA | NC |
|||||||||||||||||
BLYP | NC |
0.0 b 201.8 c |
0.0 b 201.8 c |
0.0 b 255.1 c |
0.0 b 239.2 c |
0.0 b 238.2 c |
0.0 b 238.3 c |
0.0 b 238.2 c |
c |
0.0 b 236.5 c |
NC |
0.0 b 243.5 c |
0.0 b |
0.0 b |
|||||
B1B95 | 0.0 b 148.0 c |
0.0 b 159.5 c |
0.0 b 159.5 c |
0.0 b 216.5 c |
0.0 b 193.6 c |
0.0 b 198.8 c |
0.0 b 198.8 c |
0.0 b 195.4 c |
0.0 b 195.1 c |
0.0 b 195.7 c |
0.0 b 193.9 c |
0.0 b 192.0 c |
0.0 b 194.5 c |
0.0 b |
0.0 b |
||||
B3LYP | 0.0 b 166.8 c |
0.0 b 196.8 c |
0.0 b 196.8 c |
0.0 b 251.3 c |
0.0 b 232.9 c |
0.0 b 232.2 c |
0.0 b 232.6 c |
0.0 b 231.8 c |
0.0 b 231.2 c |
0.0 b 231.4 c |
0.0 b |
0.0 b 236.1 c |
0.0 b 227.3 c |
0.0 b 237.5 c |
NC |
0.0 b 237.3 c |
0.0 b |
||
B3LYPultrafine | 0.0 b |
0.0 b 237.3 c |
|||||||||||||||||
B3PW91 | NC |
0.0 b 173.5 c |
0.0 b 173.5 c |
0.0 b 230.6 c |
0.0 b 212.3 c |
0.0 b 211.8 c |
0.0 b 211.6 c |
0.0 b 209.6 c |
0.0 b 209.3 c |
0.0 b 210.7 c |
NC |
0.0 b 214.8 c |
0.0 b |
0.0 b |
|||||
mPW1PW91 | 0.0 b 152.1 c |
0.0 b 162.5 c |
0.0 b 168.3 c |
0.0 b 226.3 c |
0.0 b 201.7 c |
0.0 b 201.3 c |
0.0 b 201.3 c |
0.0 b 199.2 c |
0.0 b 204.6 c |
0.0 b 205.9 c |
0.0 b 196.6 c |
0.0 b 204.5 c |
0.0 b |
0.0 b |
|||||
M06-2X | c |
c |
|||||||||||||||||
PBEPBE | NC |
0.0 b 168.4 c |
0.0 b 168.4 c |
0.0 b 226.6 c |
0.0 b 210.4 c |
0.0 b 209.6 c |
0.0 b 209.0 c |
0.0 b 207.0 c |
0.0 b 206.5 c |
0.0 b 207.3 c |
NC |
0.0 b 211.4 c |
0.0 b |
||||||
PBEPBEultrafine | 0.0 b 210.3 c |
||||||||||||||||||
PBE1PBE | 0.0 b 203.8 c |
||||||||||||||||||
HSEh1PBE | 0.0 b 169.9 c |
0.0 b 208.4 c |
0.0 b 207.8 c |
0.0 b 211.0 c |
|||||||||||||||
TPSSh | 0.0 b 209.0 c |
0.0 b 208.0 c |
0.0 b 207.1 c |
0.0 b 210.9 c |
|||||||||||||||
wB97X-D | 0.0 b 171.4 c |
0.0 b 206.3 c |
0.0 b 205.8 c |
0.0 b 203.4 c |
0.0 b 207.5 c |
0.0 b 205.8 c |
0.0 b 207.0 c |
0.0 b 206.9 c |
|||||||||||
B97D3 | 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 |
0.0 b 177.4 c |
0.0 b 177.4 c |
0.0 b 226.4 c |
0.0 b 197.8 c |
NC |
NC |
0.0 b 188.1 c |
0.0 b 185.1 c |
0.0 b 188.1 c |
0.0 b 186.4 c |
0.0 b 190.5 c |
0.0 b 195.8 c |
0.0 b |
||||
MP2=FULL | NC |
0.0 b 177.1 c |
0.0 b 177.1 c |
0.0 b 225.9 c |
0.0 b 196.4 c |
NC |
NC |
NC |
0.0 b 184.0 c |
NC |
NC |
c |
|||||||
MP3 | 0.0 b 192.5 c |
||||||||||||||||||
MP3=FULL | 0.0 b 191.2 c |
0.0 b 193.6 c |
|||||||||||||||||
MP4 | NC |
||||||||||||||||||
B2PLYP | 0.0 b 218.8 c |
0.0 b 221.3 c |
|||||||||||||||||
Configuration interaction | CID | 0.0 b 179.3 c |
NC |
NC |
NC |
NC |
|||||||||||||
CISD | 0.0 b 179.3 c |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b 161.8 c |
0.0 b 161.8 c |
0.0 b 212.8 c |
NC |
NC |
NC |
NC |
NC |
||||||||||
QCISD(T) | NC |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 b 162.0 c |
0.0 b 162.0 c |
0.0 b 213.0 c |
0.0 b 189.5 c |
NC |
NC |
NC |
NC |
||||||||||
CCSD(T) | 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 |
0.0 b 242.4 c |
0.0 b 215.1 c |
0.0 b 254.9 c |
0.0 b 254.0 c |
0.0 b 234.7 c |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | NC |
NC |
NC |
NC |
NC |
NC |
0.0 b 237.3 c |
|||
PBEPBE | 0.0 b 211.3 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 b 203.8 c |
0.0 b 169.5 c |
0.0 b 194.6 c |
NC |
0.0 b 212.1 c |
0.0 b 211.2 c |
0.0 b 194.7 c |
6-311+G(3df,2p) | aug-cc-pVDZ | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
MP4// MP2/6-31G* | 0.0 b |
||
Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 b |
|
CCSD(T)// MP2FC/6-31G* | 0.0 b |