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 | -0.003542 | -0.028993 | -0.061306 | -0.018410 | -0.061565 | -0.061565 | -0.065773 | -0.557950 | -0.557950 | -0.134412 | -0.757456 | -0.186085 | -0.038442 | -0.198510 | -0.047715 | -0.221807 |
MP3=FULL | -0.062575 | -0.748881 | -0.185207 | -0.035515 | -0.195673 | ||||||||||||
MP4=FULL | -0.057858 | 0.023722 | -0.043982 | ||||||||||||||
B2PLYP=FULL | -0.001135 | -0.008877 | -0.018640 | -0.005640 | -0.018638 | -0.018638 | -0.019898 | -0.160538 | -0.160538 | -0.219165 | -0.054296 | -0.011764 | -0.059187 | -0.014727 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.058553 | -0.035527 | -0.046225 | -0.216396 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.057653 | -0.128909 | -0.184240 | -0.034787 | -0.194594 | -0.044789 | ||||||||||
CCSD(T)=FULL | -0.058629 | -0.756287 | -0.186877 | -0.035587 | -0.045563 | ||||||||||||
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 |