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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 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.000417 | -0.014834 | -0.037232 | -0.009459 | -0.034335 | -0.034335 | -0.036298 | -0.165294 | -0.165294 | -0.020057 |
MP3=FULL | -0.031449 | -0.053027 | |||||||||
Coupled Cluster | CCSD(T)=FULL | -0.031874 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | cc-pVDZ |