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 | -0.001458 | -0.006782 | -0.006782 | -0.005076 | -0.018352 | -0.018842 | -0.075435 | -0.068306 | -0.010292 | -0.061538 | -0.011972 | ||||
MP3=FULL | -0.016614 | -0.018533 | -0.071214 | -0.009709 | -0.063134 | |||||||||||
MP4=FULL | -0.006469 | -0.016691 | -0.078385 | -0.009674 | -0.063471 | -0.011343 | ||||||||||
B2PLYP=FULL | -0.000439 | -0.002017 | -0.002017 | -0.001508 | -0.005000 | -0.005404 | -0.005548 | -0.021184 | -0.021522 | -0.009322 | -0.019504 | -0.003049 | -0.017803 | -0.003548 | -0.020701 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.016640 | -0.009618 | -0.063371 | -0.011281 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.016460 | -0.032181 | -0.071109 | -0.009489 | -0.062833 | -0.011134 | -0.073851 | ||||||||
CCSD(T)=FULL | -0.016645 | -0.071523 | -0.009619 | -0.063377 | -0.011283 | |||||||||||
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 |