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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001404 | -0.013121 | -0.021092 | -0.008100 | -0.025054 | -0.025213 | -0.026995 | -0.195741 | -0.195863 | -0.057450 | -0.098520 | -0.017342 | -0.090806 | -0.022178 |
MP4=FULL | -0.012116 | -0.023895 | -0.196992 | -0.016068 | -0.090638 | -0.020807 | |||||||||
B2PLYP=FULL | -0.000426 | -0.003909 | -0.006314 | -0.002406 | -0.007470 | -0.007999 | -0.055912 | -0.055948 | -0.016882 | -0.028179 | -0.005134 | -0.026483 | -0.006577 | ||
Coupled Cluster | CCSD=FULL | -0.023516 | -0.099263 | -0.015813 | -0.089400 | -0.020575 | |||||||||
CCSD(T)=FULL | -0.023913 | -0.100136 | -0.016104 | -0.090601 | -0.020878 | ||||||||||
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 |