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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 | -0.000088 | -0.004900 | -0.011679 | -0.011537 | -0.030105 | -0.030105 | -0.031172 | -0.412352 | -0.412352 | -0.090959 | -0.082165 | -0.009712 | -0.056631 | -0.108833 | -0.011981 | -0.061827 | -0.110986 |
MP4=FULL | -0.004710 | -0.029160 | -0.389407 | -0.009183 | -0.054850 | -0.011459 | -0.059937 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.028218 | -0.074538 | -0.008579 | -0.051565 | -0.100870 | -0.010688 | -0.056459 | -0.102867 | |||||||||
CCSD(T)=FULL | -0.028833 | -0.076394 | -0.008983 | -0.053276 | -0.103176 | -0.011186 | -0.058226 | -0.105187 | ||||||||||
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 |