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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000632 | -0.014841 | -0.037351 | -0.009513 | -0.035091 | -0.035295 | -0.037105 | -0.166085 | -0.166308 | -0.070448 | -0.098930 | -0.020808 | -0.116422 | -0.024869 | -0.127610 |
MP3=FULL | -0.032273 | -0.042500 | ||||||||||||||
MP4=FULL | -0.013767 | -0.032901 | -0.166774 | -0.018738 | -0.113622 | -0.022771 | -0.125123 | |||||||||
Coupled Cluster | CCSD=FULL | -0.032012 | -0.096205 | -0.018011 | -0.110780 | -0.021845 | ||||||||||
CCSD(T)=FULL | -0.032741 | -0.097716 | -0.018609 | -0.113089 | -0.022560 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |