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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 | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001974 | -0.008484 | -0.008484 | -0.006451 | -0.021706 | -0.023448 | -0.023949 | -0.093189 | -0.094565 | -0.042195 | -0.085498 | -0.012870 | -0.077971 | -0.014935 | -0.091659 |
MP3=FULL | -0.021310 | -0.023557 | ||||||||||||||
MP4=FULL | -0.008089 | -0.021414 | -0.012079 | -0.014128 | ||||||||||||
B2PLYP=FULL | -0.000596 | -0.002525 | -0.002525 | -0.001919 | -0.006405 | -0.006902 | -0.007049 | -0.026589 | -0.027001 | -0.012227 | -0.024432 | -0.003815 | -0.022557 | -0.004426 | -0.026443 | |
Coupled Cluster | CCSD=FULL | -0.021118 | -0.089077 | -0.011844 | -0.079650 | -0.094444 | ||||||||||
CCSD(T)=FULL | -0.021361 | -0.089607 | ||||||||||||||
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 | aug-cc-pVTZ |