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 | -0.000973 | -0.004911 | -0.004911 | -0.003651 | -0.012653 | -0.013369 | -0.013746 | -0.055556 | -0.056126 | -0.023651 | -0.050960 | -0.007234 | -0.044757 | -0.085117 | -0.008287 | -0.052403 | -0.086844 |
MP4=FULL | -0.004709 | -0.012419 | -0.058393 | -0.006771 | -0.046064 | -0.007813 | -0.054338 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.012141 | -0.053022 | -0.006573 | -0.045180 | -0.007579 | -0.053366 | |||||||||||
CCSD(T)=FULL | -0.012302 | -0.053366 | -0.006685 | -0.045616 | -0.007705 | -0.053832 | ||||||||||||
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 |