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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 | aug-cc-pVDZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001810 | -0.008455 | -0.008455 | -0.006405 | -0.022007 | -0.023055 | -0.023689 | -0.092998 | -0.093833 | -0.037287 | -0.085089 | -0.012277 | -0.075218 | -0.014265 |
MP3=FULL | -0.021615 | -0.037733 | |||||||||||||
MP4=FULL | 0.000628 | -0.011532 | -0.007798 | -0.013509 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.021384 | -0.088657 | -0.011292 | -0.076846 | -0.013236 | |||||||||
CCSD(T)=FULL | -0.021650 | -0.013429 | |||||||||||||
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 |