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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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001820 | -0.011123 | -0.018683 | -0.008212 | -0.029590 | -0.030454 | -0.031399 | -0.123699 | -0.124394 | -0.051189 | -0.184276 | -0.095399 | -0.016288 | -0.096185 | -0.018894 | -0.111143 |
B2PLYP=FULL | -0.000553 | -0.003358 | -0.005617 | -0.002472 | -0.008808 | -0.009056 | -0.009338 | -0.035533 | -0.035741 | -0.015091 | -0.053305 | -0.027550 | -0.004897 | -0.028187 | -0.005674 | -0.032431 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.028641 | -0.186774 | -0.014982 | -0.097194 | -0.017544 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.028170 | -0.048688 | -0.184606 | -0.097418 | -0.014632 | -0.095894 | -0.017133 | -0.111743 | ||||||||
CCSD(T)=FULL | -0.055688 | -0.186730 | -0.098375 | -0.014977 | -0.097175 | -0.017534 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |