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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 | cc-pV(D+d)Z | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001118 | -0.015772 | -0.039117 | -0.009405 | -0.031886 | -0.031886 | -0.033819 | -0.361310 | -0.361310 | -0.062136 | -0.085463 | -0.019732 | -0.105595 | -0.022688 | -0.112532 | -0.162622 | 0.000000 |
MP3=FULL | -0.029483 | -0.045255 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.029901 | -0.084102 | -0.017863 | -0.103336 | -0.020818 | -0.110261 | |||||||||||
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 | cc-pV(D+d)Z | cc-pV(T+d)Z |