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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001716 | -0.006552 | -0.006552 | -0.005230 | -0.019077 | -0.019720 | -0.020100 | -0.074157 | -0.074820 | -0.029114 | -0.067647 | -0.009542 | -0.060450 | -0.110473 | -0.010958 | -0.071109 | -0.113525 |
MP3=FULL | -0.018878 | -0.034115 | ||||||||||||||||
MP4=FULL | -0.006285 | -0.018946 | -0.078291 | -0.008972 | -0.062763 | -0.010385 | -0.074319 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.018640 | -0.070795 | -0.008756 | -0.062078 | -0.010144 | ||||||||||||
CCSD(T)=FULL | -0.018896 | -0.071316 | -0.008913 | -0.062647 | -0.010318 | -0.074177 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |