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 | -0.000368 | -0.004543 | -0.004543 | -0.003103 | -0.009560 | -0.009560 | -0.010839 | -0.053265 | -0.053265 | -0.018243 | -0.048153 | -0.005448 | -0.035024 | -0.086199 | -0.007163 | -0.044307 | -0.088236 |
MP3=FULL | -0.009416 | -0.033703 | ||||||||||||||||
MP4=FULL | -0.004297 | -0.009576 | -0.055319 | -0.005113 | -0.035321 | -0.006855 | -0.045763 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.009445 | -0.050306 | -0.005023 | -0.035017 | -0.006790 | -0.045532 | |||||||||||
CCSD(T)=FULL | -0.009546 | -0.050491 | -0.005078 | -0.035337 | -0.006845 | -0.045843 | ||||||||||||
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 |