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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000443 | -0.000850 | -0.000850 | -0.000906 | -0.003433 | -0.003493 | -0.003595 | -0.014942 | -0.015000 | -0.002520 | -0.000861 | -0.006545 | -0.020856 | -0.001169 | -0.021395 | -0.006545 |
MP3=FULL | -0.003571 | -0.041224 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.003588 | -0.022955 | -0.023550 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |