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 | -0.060080 | -0.004971 | -0.008856 | -0.004456 | -0.008837 | -0.008837 | -0.009416 | -0.260311 | -0.260311 | -0.018807 | -0.149106 | -0.004799 | -0.030575 | -0.043652 | -0.005402 | -0.032520 | -0.046470 |
MP3=FULL | -0.008836 | -0.009564 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.009414 | -0.153927 | -0.005138 | -0.033389 | -0.047466 | -0.005820 | -0.035534 | -0.050568 | |||||||||
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 |