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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 | -0.002476 | -0.012024 | -0.019878 | -0.008736 | -0.030361 | -0.031837 | -0.032683 | -0.195126 | -0.196289 | -0.058066 | -0.255515 | -0.097488 | -0.017468 | -0.100053 | -0.021042 | -0.117290 |
MP3=FULL | -0.029286 | -0.031592 | -0.255778 | -0.099804 | -0.016079 | -0.100412 | |||||||||||
MP4=FULL | -0.016298 | -0.102352 | -0.019871 | ||||||||||||||
B2PLYP=FULL | -0.000761 | -0.003643 | -0.006012 | -0.002638 | -0.009049 | -0.009472 | -0.009727 | -0.056093 | -0.056439 | -0.017065 | -0.073815 | -0.028224 | -0.005260 | -0.029328 | -0.006327 | -0.034249 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.029511 | -0.016181 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.029029 | -0.056320 | -0.255418 | -0.099690 | -0.015812 | -0.100125 | -0.019285 | -0.118436 | ||||||||
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 |