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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 | |
| 3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001570 | -0.002646 | -0.002786 | -0.002953 | -0.018010 | -0.018155 | -0.001857 | -0.011751 | -0.028017 | -0.002003 | -0.013287 | -0.011751 |
| MP3=FULL | -0.002535 | -0.006938 | |||||||||||
| B2PLYP=FULL | -0.000776 | -0.000863 | |||||||||||
| 3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |