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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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| You are here: Calculated > Energy > Correlation > Full vs Frozen core energies | |
| 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.017451 | -0.112792 | -0.112792 | ||||||
| MP3=FULL | -0.016471 | -0.042316 | ||||||||
| B2PLYP=FULL | -0.005108 | -0.023333 | ||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.016319 | -0.141260 | -0.183063 | -0.014176 | -0.096245 | ||||
| 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-311+G(3df,2p) | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ |