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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
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Moller Plesset perturbation | MP2=FULL | -0.017712 | -0.003691 | -0.006017 | -0.002781 | -0.005676 | -0.005755 | -0.006164 | -0.127144 | -0.127252 | -0.007222 | -0.003227 | -0.017911 | -0.030076 | -0.031453 | -0.017911 |
MP3=FULL | -0.005682 | -0.006311 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVQZ | cc-pV(T+d)Z |