![]() |
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 | -0.000993 | -0.011050 | -0.025515 | -0.016144 | -0.047231 | -0.048022 | -0.049523 | -0.480954 | -0.481638 | -0.121880 | -0.582346 | -0.127264 | -0.019369 | -0.111771 | -0.023924 | -0.127215 |
B2PLYP=FULL | -0.000303 | -0.003343 | -0.007717 | -0.004787 | -0.014304 | -0.014532 | -0.014980 | -0.140668 | -0.140869 | -0.036968 | -0.170410 | -0.037381 | -0.005886 | -0.033132 | -0.007252 | -0.037516 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.045262 | -0.017837 | -0.022298 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.044336 | -0.113513 | -0.543111 | -0.119477 | -0.017163 | -0.105566 | -0.021440 | -0.120964 | ||||||||
CCSD(T)=FULL | -0.045237 | -0.121914 | -0.017799 | -0.108153 | -0.022227 | ||||||||||||
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 |