![]() |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.018481 | -0.018481 | -0.015515 | -0.008660 | |||||||||||||||
MP3=FULL | -0.003240 | -0.003375 | ||||||||||||||||||
MP4=FULL | -0.000236 | -0.001355 | -0.001355 | -0.001031 | -0.003168 | -0.003168 | -0.003300 | -0.017680 | -0.017680 | -0.003041 | -0.019165 | -0.019165 | -0.016295 | -0.001121 | -0.008160 | -0.024626 | -0.001207 | -0.008639 | -0.024695 | |
Coupled Cluster | CCSD=FULL | -0.000205 | -0.001250 | -0.001250 | -0.000941 | -0.003050 | -0.003050 | -0.003177 | -0.017380 | -0.017380 | -0.002917 | -0.018813 | -0.018813 | -0.016055 | -0.001036 | -0.007899 | -0.024184 | -0.001116 | -0.008368 | -0.024253 |
CCSD(T)=FULL | -0.000205 | -0.001290 | -0.001290 | -0.000970 | -0.003130 | -0.003260 | -0.017557 | -0.017557 | -0.003002 | -0.019082 | -0.019082 | -0.016219 | ||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |