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 | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000927 | -0.010347 | -0.025827 | -0.006131 | -0.020987 | -0.021348 | -0.022633 | -0.240665 | -0.240893 | -0.041062 | -0.056938 | -0.013399 | -0.070797 | -0.118627 | -0.015461 | -0.075795 | -0.119993 | -0.661233 |
MP3=FULL | -0.019558 | -0.024234 | |||||||||||||||||
MP4=FULL | -0.009667 | -0.019840 | -0.239736 | -0.012301 | -0.069715 | -0.014393 | -0.074771 | -0.663779 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.019271 | -0.055097 | -0.011826 | -0.067815 | -0.115586 | -0.013811 | -0.072766 | -0.116916 | -0.657623 | |||||||||
CCSD(T)=FULL | -0.019768 | -0.056161 | -0.012248 | -0.069435 | -0.117985 | -0.014309 | -0.074434 | -0.119342 | -0.662883 | ||||||||||
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 | cc-pCVTZ |