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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 | -0.000950 | -0.012696 | -0.012696 | -0.008052 | -0.022068 | -0.022255 | -0.024546 | -0.131887 | -0.132068 | -0.045006 | -0.119260 | -0.015533 | -0.095739 | -0.018957 | -0.110096 |
MP3=FULL | -0.020964 | -0.023431 | -0.122260 | -0.014325 | -0.095786 | |||||||||||
MP4=FULL | -0.011806 | -0.021224 | -0.134650 | -0.014382 | -0.096041 | -0.017788 | ||||||||||
B2PLYP=FULL | -0.000283 | -0.003706 | -0.003706 | -0.002353 | -0.006435 | -0.006488 | -0.007140 | -0.037161 | -0.037215 | -0.012936 | -0.033645 | -0.004507 | -0.027422 | -0.005511 | -0.031463 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.021070 | -0.014285 | -0.095961 | -0.017666 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.020846 | -0.044166 | -0.122100 | -0.014125 | -0.095220 | ||||||||||
CCSD(T)=FULL | -0.021074 | -0.122656 | -0.014286 | -0.017668 | ||||||||||||
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 |