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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 | C9H8 | 95136 | Indene | ![]() |
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b | C9H8 | 14867835 | spiro[4.4]nona-1,3,6,8-tetraene | ![]() |
composite | G2 | 0.0 a 159.2 b |
---|---|---|
G3 | 0.0 a 164.7 b |
|
G3B3 | 0.0 a 160.9 b |
|
CBS-Q | 0.0 a 207.8 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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 218.0 b |
0.0 a 188.6 b |
0.0 a 188.6 b |
0.0 a 209.7 b |
0.0 a 193.3 b |
0.0 a 191.9 b |
0.0 a 186.6 b |
0.0 a 185.8 b |
0.0 a 183.4 b |
0.0 a 189.9 b |
0.0 a 184.4 b |
0.0 a 186.9 b |
0.0 a 185.1 b |
||
density functional | LSDA | 0.0 a 195.5 b |
0.0 a 203.3 b |
0.0 a 202.2 b |
0.0 a 195.6 b |
0.0 a 195.9 b |
0.0 a 192.8 b |
0.0 a 199.4 b |
0.0 a 196.6 b |
0.0 a 196.1 b |
||||||
BLYP | 0.0 a 209.3 b |
0.0 a 184.7 b |
0.0 a 184.7 b |
0.0 a 200.9 b |
0.0 a 194.6 b |
0.0 a 193.2 b |
0.0 a 186.5 b |
0.0 a 188.4 b |
0.0 a 185.3 b |
0.0 a 191.4 b |
0.0 a 186.3 b |
0.0 a 188.8 b |
0.0 a 187.5 b |
|||
B1B95 | 0.0 a 215.8 b |
0.0 a 183.3 b |
0.0 a 183.3 b |
0.0 a 202.4 b |
0.0 a 193.7 b |
0.0 a 193.7 b |
0.0 a 187.1 b |
0.0 a 187.1 b |
0.0 a 184.2 b |
0.0 a 190.9 b |
0.0 a 187.0 b |
0.0 a 187.8 b |
0.0 a 187.2 b |
|||
B3LYP | 0.0 a 215.9 b |
0.0 a 189.6 b |
0.0 a 189.6 b |
0.0 a 207.2 b |
0.0 a 199.3 b |
0.0 a 197.9 b |
0.0 a 191.7 b |
0.0 a 192.9 b |
0.0 a 189.8 b |
0.0 a 196.5 b |
0.0 a 191.2 b |
0.0 a 193.7 b |
0.0 a 192.4 b |
0.0 a 191.6 b |
||
B3LYPultrafine | 0.0 a 199.3 b |
0.0 a 192.3 b |
||||||||||||||
B3PW91 | 0.0 a 219.1 b |
0.0 a 187.9 b |
0.0 a 187.9 b |
0.0 a 206.6 b |
0.0 a 198.4 b |
0.0 a 197.0 b |
0.0 a 191.9 b |
0.0 a 192.2 b |
0.0 a 189.2 b |
0.0 a 195.8 b |
0.0 a 191.8 b |
0.0 a 192.5 b |
0.0 a 192.4 b |
|||
mPW1PW91 | 0.0 a 221.0 b |
0.0 a 188.5 b |
0.0 a 188.5 b |
0.0 a 207.6 b |
0.0 a 199.0 b |
0.0 a 197.6 b |
0.0 a 192.2 b |
0.0 a 192.7 b |
0.0 a 189.8 b |
0.0 a 196.5 b |
0.0 a 192.5 b |
0.0 a 193.1 b |
0.0 a 193.0 b |
|||
M06-2X | 0.0 a 213.0 b |
0.0 a 182.8 b |
0.0 a 182.8 b |
0.0 a 199.4 b |
0.0 a 189.8 b |
0.0 a 188.5 b |
0.0 a 182.7 b |
0.0 a 182.7 b |
0.0 a 180.0 b |
0.0 a 187.7 b |
0.0 a 182.5 b |
0.0 a 184.1 b |
0.0 a 183.9 b |
|||
PBEPBE | 0.0 a 215.9 b |
0.0 a 184.0 b |
0.0 a 184.0 b |
0.0 a 202.1 b |
0.0 a 195.0 b |
0.0 a 193.6 b |
0.0 a 187.4 b |
0.0 a 188.7 b |
0.0 a 185.5 b |
0.0 a 191.9 b |
0.0 a 187.5 b |
0.0 a 188.8 b |
0.0 a 188.1 b |
|||
PBEPBEultrafine | 0.0 a 195.0 b |
0.0 a 188.7 b |
0.0 a 188.0 b |
|||||||||||||
PBE1PBE | 0.0 a 222.3 b |
0.0 a 188.3 b |
0.0 a 188.3 b |
0.0 a 207.8 b |
0.0 a 199.0 b |
0.0 a 199.0 b |
0.0 a 192.1 b |
0.0 a 192.6 b |
0.0 a 189.7 b |
0.0 a 196.5 b |
0.0 a 192.1 b |
0.0 a 192.9 b |
||||
HSEh1PBE | 0.0 a 223.0 b |
0.0 a 190.2 b |
0.0 a 190.2 b |
0.0 a 209.0 b |
0.0 a 200.2 b |
0.0 a 198.7 b |
0.0 a 193.7 b |
0.0 a 190.7 b |
0.0 a 197.7 b |
0.0 a 193.1 b |
0.0 a 194.1 b |
0.0 a 193.8 b |
||||
TPSSh | 0.0 a 194.2 b |
0.0 a 187.4 b |
0.0 a 191.7 b |
0.0 a 188.6 b |
||||||||||||
wB97X-D | 0.0 a 182.2 b |
0.0 a 191.2 b |
0.0 a 184.3 b |
0.0 a 181.6 b |
0.0 a 183.3 b |
0.0 a 184.3 b |
0.0 a 183.4 b |
0.0 a 183.1 b |
||||||||
B97D3 | 0.0 a 183.1 b |
0.0 a 193.9 b |
0.0 a 186.6 b |
0.0 a 185.5 b |
0.0 a 185.6 b |
0.0 a 187.0 b |
0.0 a 188.2 b |
0.0 a 187.4 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-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 191.3 b |
0.0 a 170.7 b |
0.0 a 170.7 b |
0.0 a 187.7 b |
0.0 a 185.2 b |
0.0 a 184.2 b |
0.0 a 178.8 b |
0.0 a 176.6 b |
0.0 a 185.1 b |
0.0 a 180.8 b |
0.0 a 183.7 b |
||||
MP2=FULL | 0.0 a 191.6 b |
0.0 a 170.8 b |
0.0 a 170.8 b |
0.0 a 187.8 b |
0.0 a 185.3 b |
0.0 a 184.3 b |
0.0 a 179.1 b |
0.0 a 176.8 b |
0.0 a 181.0 b |
0.0 a 181.1 b |
0.0 a 186.3 b |
|||||
MP3=FULL | 0.0 a 175.1 b |
0.0 a 167.9 b |
||||||||||||||
Configuration interaction | CID | 0.0 a 175.5 b |
0.0 a 175.5 b |
0.0 a 194.5 b |
0.0 a 188.7 b |
0.0 a 181.6 b |
||||||||||
CISD | 0.0 a 175.1 b |
0.0 a 175.1 b |
0.0 a 194.1 b |
0.0 a 188.3 b |
0.0 a 181.1 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-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 151.4 b |
0.0 a 151.4 b |
0.0 a 168.7 b |
0.0 a 168.3 b |
0.0 a 161.5 b |
0.0 a 161.8 b |
0.0 a 159.5 b |
||||||||
Coupled Cluster | CCD | 0.0 a 153.6 b |
0.0 a 153.6 b |
0.0 a 171.1 b |
0.0 a 171.1 b |
0.0 a 164.6 b |
0.0 a 165.1 b |
0.0 a 163.1 b |
0.0 a 171.5 b |
|||||||
CCSD | 0.0 a 168.7 b |
|||||||||||||||
CCSD=FULL | 0.0 a 169.0 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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 193.6 b |
0.0 a 175.1 b |
0.0 a 198.0 b |
0.0 a 179.9 b |
0.0 a 203.6 b |
0.0 a 203.7 b |
0.0 a 184.9 b |
||
density functional | B3LYP | 0.0 a 190.4 b |
0.0 a 181.0 b |
0.0 a 194.1 b |
0.0 a 186.1 b |
0.0 a 200.4 b |
0.0 a 200.3 b |
0.0 a 192.1 b |
||
PBEPBE | 0.0 a 187.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 173.6 b |
0.0 a 170.0 b |
0.0 a 169.7 b |
0.0 a 169.5 b |
0.0 a 183.4 b |