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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000514 | -0.013646 | -0.034810 | -0.034906 | -0.091312 | -0.091312 | -0.094676 | -1.221580 | -1.221580 | -0.269220 | -0.231853 | -0.028731 | -0.165871 | -0.036583 | -0.186212 |
MP3=FULL | -0.085399 | -0.088663 | -0.200181 | -0.025175 | -0.146434 | |||||||||||
MP4=FULL | -0.012930 | -0.088498 | -1.151730 | -0.027180 | -0.160231 | |||||||||||
B2PLYP=FULL | -0.000159 | -0.004102 | -0.010587 | -0.010262 | -0.027901 | -0.027901 | -0.028885 | -0.358276 | -0.358276 | -0.082495 | -0.068472 | -0.008788 | -0.049490 | -0.011150 | -0.055276 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.087725 | -0.026666 | -0.155828 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.085827 | -0.250537 | -0.207981 | -0.025446 | -0.150604 | ||||||||||
CCSD(T)=FULL | -0.087661 | -0.213478 | -0.026638 | -0.155583 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |