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 | ||
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Moller Plesset perturbation | MP2=FULL | -0.001421 | -0.008352 | -0.015372 | -0.014902 | -0.042135 | -0.043463 | -0.044543 | -0.450553 | -0.451587 | -0.110712 | -0.016142 | -0.094913 |
MP3=FULL | -0.040061 | -0.065585 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.040837 | -0.015076 | -0.090795 | |||||||||
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 |