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 | aug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.000603 | -0.007052 | -0.007052 | -0.004426 | -0.012967 | -0.013111 | -0.013921 | -0.075048 | -0.075163 | -0.030686 | -0.008909 | -0.053901 | -0.061613 |
MP3=FULL | -0.053678 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | 4.195660 | ||||||||||||
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 | aug-cc-pVTZ |