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 | -0.001507 | -0.006853 | -0.006853 | -0.005115 | -0.017137 | -0.018192 | -0.018635 | -0.074933 | -0.075796 | -0.032577 | -0.068465 | -0.010034 | -0.061188 | -0.011894 | -0.071289 |
MP3=FULL | -0.016744 | -0.018248 | -0.071287 | -0.009394 | -0.062599 | |||||||||||
MP4=FULL | -0.006502 | -0.016825 | -0.078656 | -0.009375 | -0.062941 | -0.011214 | ||||||||||
B2PLYP=FULL | -0.000454 | -0.002038 | -0.002038 | -0.001520 | -0.005051 | -0.005353 | -0.005483 | -0.021367 | -0.021624 | -0.009451 | -0.019547 | -0.002972 | -0.017709 | -0.003522 | -0.020571 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.016772 | -0.009318 | -0.011148 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.016585 | -0.032545 | -0.071183 | -0.009192 | -0.062296 | -0.011002 | |||||||||
CCSD(T)=FULL | -0.016776 | -0.072651 | -0.009319 | |||||||||||||
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 |