|   | 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 | C9H8 | 95136 | Indene |  | |
| b | C9H8 | 14867835 | spiro[4.4]nona-1,3,6,8-tetraene | ![sketch of spiro[4.4]nona-1,3,6,8-tetraene](gifs/s14867835.gif) | 
| 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 |