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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 | -0.001186 | -0.010633 | -0.010633 | -0.006910 | -0.021192 | -0.021462 | -0.022585 | -0.112808 | -0.113030 | -0.047512 | -0.102744 | -0.013652 | -0.083150 | -0.016313 | -0.096640 |
MP3=FULL | -0.020299 | -0.044014 | -0.106009 | -0.012645 | -0.084092 | |||||||||||
MP4=FULL | -0.010033 | -0.020400 | -0.116067 | -0.012621 | -0.084106 | |||||||||||
B2PLYP=FULL | -0.000356 | -0.003132 | -0.003133 | -0.002035 | -0.006223 | -0.006300 | -0.006628 | -0.031961 | -0.032026 | -0.013716 | -0.029144 | -0.004003 | -0.023996 | -0.004788 | -0.027799 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.020321 | -0.012558 | -0.084120 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.020105 | -0.047382 | -0.105806 | -0.012404 | -0.083461 | -0.015012 | -0.097981 | ||||||||
CCSD(T)=FULL | 5.679379 | -0.106375 | -0.012564 | -0.084151 | ||||||||||||
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 |