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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.052949 | -0.088274 | -0.088274 | -0.098759 | -0.151131 | -0.151556 | -0.410211 | -0.410453 | -0.213036 | -0.187969 | ||||||
MP3=FULL | -0.157754 | -0.175554 | |||||||||||||||
MP4=FULL | -0.099247 | -0.162693 | -0.409203 | -0.198925 | |||||||||||||
B2PLYP=FULL | -0.017291 | -0.027855 | -0.027855 | -0.031651 | -0.049126 | -0.049310 | -0.059630 | -0.124364 | -0.124587 | -0.067853 | -0.153113 | -0.059331 | -0.061337 | -0.114343 | -0.065189 | -0.115414 | |
Coupled Cluster | CCSD=FULL | -0.159258 | -0.222062 | -0.183342 | |||||||||||||
CCSD(T)=FULL | -0.162447 | -0.186526 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |