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 | -0.001061 | -0.013962 | -0.028985 | -0.009230 | -0.032617 | -0.032979 | -0.034630 | -0.154300 | -0.154669 | -0.065452 | -0.258915 | -0.105765 | -0.019339 | -0.111130 | -0.023273 | -0.125083 |
MP3=FULL | -0.030442 | -0.046102 | |||||||||||||||
MP4=FULL | -0.156476 | ||||||||||||||||
B2PLYP=FULL | -0.000322 | -0.004211 | -0.008700 | -0.002778 | -0.009723 | -0.009827 | -0.010318 | -0.044289 | -0.044397 | -0.019303 | -0.074869 | -0.030626 | -0.005813 | -0.032703 | -0.006982 | -0.036650 | |
Coupled Cluster | CCSD=FULL | -0.030206 | -0.060786 | -0.105383 | -0.017004 | -0.107799 | -0.020754 | -0.122349 | |||||||||
CCSD(T)=FULL | -0.030780 | -0.106616 | -0.017477 | -0.109632 | -0.021320 | ||||||||||||
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 |