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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 | 14867835 | spiro[4.4]nona-1,3,6,8-tetraene | ![]() |
|
| b | C9H8 | 95136 | Indene | 0.0 | ![]() |
| semi-empirical | PM3 | 165.6 a 0.0 b |
|---|---|---|
| composite | G1 | 164.0 a 0.0 b |
| G2MP2 | 160.7 a 0.0 b |
|
| G2 | 160.4 a 0.0 b |
|
| G3 | 165.9 a 0.0 b |
|
| G3B3 | 162.4 a 0.0 b |
|
| CBS-Q | 209.0 a 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 219.1 a 0.0 b |
190.0 a 0.0 b |
190.0 a 0.0 b |
211.0 a 0.0 b |
194.6 a 0.0 b |
193.2 a 0.0 b |
187.8 a 0.0 b |
187.1 a 0.0 b |
184.6 a 0.0 b |
191.1 a 0.0 b |
185.5 a 0.0 b |
188.2 a 0.0 b |
186.3 a 0.0 b |
NC | ||
| density functional | LSDA | NC | 197.4 a 0.0 b |
NC | NC | 205.0 a 0.0 b |
203.9 a 0.0 b |
197.3 a 0.0 b |
197.6 a 0.0 b |
194.4 a 0.0 b |
201.0 a 0.0 b |
NC | 198.3 a 0.0 b |
197.8 a 0.0 b |
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| BLYP | 210.8 a 0.0 b |
186.4 a 0.0 b |
186.4 a 0.0 b |
202.5 a 0.0 b |
196.2 a 0.0 b |
194.7 a 0.0 b |
188.1 a 0.0 b |
190.0 a 0.0 b |
186.8 a 0.0 b |
192.9 a 0.0 b |
187.7 a 0.0 b |
190.5 a 0.0 b |
189.0 a 0.0 b |
||||
| B1B95 | 217.2 a 0.0 b |
185.0 a 0.0 b |
185.0 a 0.0 b |
203.8 a 0.0 b |
195.2 a 0.0 b |
195.2 a 0.0 b |
188.5 a 0.0 b |
188.5 a 0.0 b |
185.6 a 0.0 b |
192.3 a 0.0 b |
188.3 a 0.0 b |
189.3 a 0.0 b |
188.6 a 0.0 b |
||||
| B3LYP | 217.4 a 0.0 b |
191.2 a 0.0 b |
191.2 a 0.0 b |
208.7 a 0.0 b |
200.8 a 0.0 b |
199.4 a 0.0 b |
193.2 a 0.0 b |
194.4 a 0.0 b |
191.3 a 0.0 b |
198.0 a 0.0 b |
192.5 a 0.0 b |
195.2 a 0.0 b |
193.8 a 0.0 b |
193.1 a 0.0 b |
|||
| B3LYPultrafine | 200.8 a 0.0 b |
0.0 b |
193.8 a 0.0 b |
||||||||||||||
| B3PW91 | 220.6 a 0.0 b |
189.6 a 0.0 b |
189.6 a 0.0 b |
208.1 a 0.0 b |
200.0 a 0.0 b |
198.5 a 0.0 b |
193.3 a 0.0 b |
193.6 a 0.0 b |
190.7 a 0.0 b |
197.3 a 0.0 b |
193.1 a 0.0 b |
194.1 a 0.0 b |
193.8 a 0.0 b |
||||
| mPW1PW91 | 222.4 a 0.0 b |
190.1 a 0.0 b |
190.1 a 0.0 b |
209.1 a 0.0 b |
200.5 a 0.0 b |
199.0 a 0.0 b |
193.7 a 0.0 b |
194.2 a 0.0 b |
191.3 a 0.0 b |
198.0 a 0.0 b |
193.8 a 0.0 b |
194.6 a 0.0 b |
194.5 a 0.0 b |
||||
| M06-2X | 214.3 a 0.0 b |
184.4 a 0.0 b |
184.4 a 0.0 b |
200.8 a 0.0 b |
191.3 a 0.0 b |
189.9 a 0.0 b |
184.1 a 0.0 b |
184.0 a 0.0 b |
181.4 a 0.0 b |
189.1 a 0.0 b |
183.7 a 0.0 b |
185.6 a 0.0 b |
185.3 a 0.0 b |
||||
| PBEPBE | 217.5 a 0.0 b |
185.8 a 0.0 b |
185.8 a 0.0 b |
203.7 a 0.0 b |
196.6 a 0.0 b |
195.2 a 0.0 b |
188.9 a 0.0 b |
190.2 a 0.0 b |
187.0 a 0.0 b |
193.4 a 0.0 b |
188.9 a 0.0 b |
190.4 a 0.0 b |
189.6 a 0.0 b |
||||
| PBEPBEultrafine | 196.5 a 0.0 b |
190.3 a 0.0 b |
189.5 a 0.0 b |
||||||||||||||
| PBE1PBE | 223.7 a 0.0 b |
190.0 a 0.0 b |
190.0 a 0.0 b |
209.3 a 0.0 b |
200.5 a 0.0 b |
200.5 a 0.0 b |
193.5 a 0.0 b |
194.1 a 0.0 b |
191.1 a 0.0 b |
197.9 a 0.0 b |
193.4 a 0.0 b |
194.4 a 0.0 b |
a | ||||
| HSEh1PBE | 224.4 a 0.0 b |
191.9 a 0.0 b |
191.9 a 0.0 b |
210.5 a 0.0 b |
201.7 a 0.0 b |
200.2 a 0.0 b |
195.2 a 0.0 b |
192.2 a 0.0 b |
199.2 a 0.0 b |
194.4 a 0.0 b |
195.6 a 0.0 b |
195.2 a 0.0 b |
|||||
| TPSSh | 195.7 a 0.0 b |
188.9 a 0.0 b |
193.2 a 0.0 b |
190.1 a 0.0 b |
|||||||||||||
| wB97X-D | 183.9 a 0.0 b |
192.7 a 0.0 b |
185.7 a 0.0 b |
183.0 a 0.0 b |
184.6 a 0.0 b |
185.7 a 0.0 b |
184.9 a 0.0 b |
184.5 a 0.0 b |
|||||||||
| B97D3 | 184.9 a 0.0 b |
195.5 a 0.0 b |
188.2 a 0.0 b |
187.0 a 0.0 b |
187.1 a 0.0 b |
188.4 a 0.0 b |
189.7 a 0.0 b |
188.9 a 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 192.7 a 0.0 b |
172.0 a 0.0 b |
172.0 a 0.0 b |
188.3 a 0.0 b |
185.9 a 0.0 b |
184.8 a 0.0 b |
a | 179.1 a 0.0 b |
176.8 a 0.0 b |
186.5 a 0.0 b |
a | 181.9 a 0.0 b |
185.1 a 0.0 b |
|||
| MP2=FULL | 193.0 a 0.0 b |
172.2 a 0.0 b |
172.2 a 0.0 b |
188.4 a 0.0 b |
186.1 a 0.0 b |
185.0 a 0.0 b |
a | 179.4 a 0.0 b |
177.1 a 0.0 b |
182.5 a 0.0 b |
a | 182.2 a 0.0 b |
188.0 a 0.0 b |
||||
| MP3 | NC | ||||||||||||||||
| MP3=FULL | 176.0 a 0.0 b |
168.1 a 0.0 b |
|||||||||||||||
| Configuration interaction | CID | 176.8 a 0.0 b |
176.8 a 0.0 b |
195.5 a 0.0 b |
189.8 a 0.0 b |
182.6 a 0.0 b |
|||||||||||
| CISD | 176.4 a 0.0 b |
176.4 a 0.0 b |
195.1 a 0.0 b |
189.4 a 0.0 b |
182.1 a 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 152.7 a 0.0 b |
152.7 a 0.0 b |
169.6 a 0.0 b |
169.2 a 0.0 b |
a | 161.7 a 0.0 b |
162.5 a 0.0 b |
160.2 a 0.0 b |
0.0 b |
a | a | |||||
| Coupled Cluster | CCD | 154.9 a 0.0 b |
154.9 a 0.0 b |
171.9 a 0.0 b |
172.0 a 0.0 b |
a | 164.8 a 0.0 b |
165.7 a 0.0 b |
163.7 a 0.0 b |
172.7 a 0.0 b |
a | 0.0 b |
a | ||||
| CCSD | 169.6 a 0.0 b |
a | a | ||||||||||||||
| CCSD=FULL | 170.0 a 0.0 b |
a | 0.0 b |
||||||||||||||
| 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-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 194.9 a 0.0 b |
176.5 a 0.0 b |
199.3 a 0.0 b |
181.1 a 0.0 b |
204.9 a 0.0 b |
205.0 a 0.0 b |
186.1 a 0.0 b |
||
| density functional | B3LYP | 192.1 a 0.0 b |
182.8 a 0.0 b |
195.6 a 0.0 b |
187.6 a 0.0 b |
202.0 a 0.0 b |
201.8 a 0.0 b |
193.5 a 0.0 b |
||
| PBEPBE | 189.4 a 0.0 b |
|||||||||
| Moller Plesset perturbation | MP2 | 174.9 a 0.0 b |
171.6 a 0.0 b |
a | a | 170.9 a 0.0 b |
170.7 a 0.0 b |
184.7 a 0.0 b |