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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000947 | -0.006611 | -0.013562 | -0.013337 | -0.036951 | -0.037919 | -0.038756 | -0.431690 | -0.432452 | -0.100437 | -0.486383 | -0.099811 | -0.013341 | -0.078099 | -0.138244 | -0.016459 | -0.089883 | -0.142301 | -0.017409 | -0.094179 |
MP3=FULL | -0.034980 | -0.054651 | |||||||||||||||||||
B2PLYP=FULL | -0.000288 | -0.001976 | -0.004122 | -0.003932 | -0.011225 | -0.011503 | -0.011750 | -0.126469 | -0.126696 | -0.030607 | -0.142572 | -0.029323 | -0.004059 | -0.023149 | -0.004998 | -0.026478 | -0.005284 | -0.027712 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.035744 | -0.012462 | -0.075919 | -0.015505 | -0.087730 | |||||||||||||||
Coupled Cluster | CCSD=FULL | -0.035054 | -0.094430 | -0.450243 | -0.093214 | -0.012003 | -0.073968 | -0.014925 | -0.085699 | ||||||||||||
CCSD(T)=FULL | -0.035723 | -0.454851 | -0.095183 | -0.012451 | -0.075831 | -0.015483 | -0.087632 | ||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |