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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000774 | -0.005300 | -0.005300 | -0.003555 | -0.010964 | -0.011609 | -0.012061 | -0.056239 | -0.056836 | -0.024275 | -0.051552 | -0.007342 | -0.044231 | -0.088231 | -0.008453 | -0.050759 | -0.090007 |
MP4=FULL | -0.005021 | -0.010584 | -0.058596 | -0.006838 | -0.045138 | -0.007945 | -0.052157 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.010430 | -0.053276 | -0.006719 | -0.044714 | -0.090913 | -0.007807 | -0.051720 | ||||||||||
CCSD(T)=FULL | -0.010551 | -0.053569 | -0.006805 | -0.045085 | -0.091720 | -0.007906 | -0.052102 | -0.065966 | ||||||||||
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 |