![]() |
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 | -0.001755 | -0.006570 | -0.006570 | -0.005272 | -0.018996 | -0.020013 | -0.020333 | -0.074087 | -0.074891 | -0.029283 | -0.067763 | -0.009964 | -0.061946 | -0.011163 | -0.072677 |
MP3=FULL | -0.018865 | -0.030137 | ||||||||||||||
MP4=FULL | -0.010599 | -0.076061 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.018843 | -0.071457 | -0.009351 | -0.064265 | -0.010540 | ||||||||||
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 |