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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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001131 | -0.015672 | -0.038584 | -0.009977 | -0.036162 | -0.036162 | -0.038067 | -0.237519 | -0.237519 | -0.071410 | -0.100067 | -0.021431 | -0.116639 | -0.212290 | -0.025198 | -0.126669 | -0.216148 | -0.324565 |
MP4=FULL | -0.014616 | -0.034093 | -0.237532 | -0.019460 | -0.114262 | -0.023215 | -0.124492 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.033059 | -0.097421 | -0.018635 | -0.111222 | -0.206774 | -0.022207 | -0.121348 | |||||||||||
CCSD(T)=FULL | -0.033852 | -0.099067 | -0.019275 | -0.113639 | -0.022955 | -0.123839 | |||||||||||||
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 | cc-pV(T+d)Z |