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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 | -0.002412 | -0.010195 | -0.010195 | -0.007844 | -0.027104 | -0.028541 | -0.029204 | -0.112266 | -0.113414 | -0.052692 | -0.102601 | -0.015051 | -0.091966 | -0.017963 | -0.110679 |
MP3=FULL | -0.026639 | -0.028749 | -0.107075 | -0.014120 | -0.094336 | |||||||||||
MP4=FULL | -0.009746 | -0.026772 | -0.118048 | -0.014113 | -0.094840 | -0.017050 | ||||||||||
B2PLYP=FULL | -0.000730 | -0.003040 | -0.003040 | -0.002337 | -0.007999 | -0.008411 | -0.008606 | -0.032060 | -0.032403 | -0.015262 | -0.029342 | -0.004470 | -0.026631 | -0.005332 | -0.031962 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.026687 | -0.014023 | -0.094732 | -0.016902 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.026388 | -0.106945 | -0.013821 | -0.093875 | -0.016670 | ||||||||||
CCSD(T)=FULL | -0.026697 | -0.107611 | -0.014026 | -0.096865 | 0.021016 | |||||||||||
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 |