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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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000226 | -0.000203 | -0.000203 | -0.000178 | -0.000403 | -0.000403 | -0.000452 | -0.012482 | -0.012482 | -0.001069 | -0.012778 | -0.012778 | -0.012733 | -0.000116 | -0.010880 | -0.013868 | -0.000120 | -0.010943 | -0.013942 |
MP3=FULL | -0.000379 | |||||||||||||||||||
MP4=FULL | -0.000189 | -0.000382 | -0.014654 | -0.012906 | ||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.000382 | -0.000105 | -0.012973 | ||||||||||||||||
CCSD(T)=FULL | -0.000382 | -0.000105 | -0.012973 | -0.016108 | -0.000110 | -0.013039 | -0.016191 | |||||||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |