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** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.002796 | -0.009978 | -0.009978 | -0.008077 | -0.028719 | -0.030843 | -0.031276 | -0.111594 | -0.113262 | -0.050494 | -0.102333 | -0.015718 | -0.095695 | -0.018081 |
MP3=FULL | -0.028433 | -0.040779 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ |