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 | -0.001151 | -0.021162 | -0.051337 | -0.013919 | -0.050612 | -0.050996 | -0.053613 | -0.234497 | -0.234881 | -0.101890 | -0.143711 | -0.029812 | -0.166698 | -0.036275 | -0.185694 |
B2PLYP=FULL | -0.000353 | -0.006421 | -0.015436 | -0.004213 | -0.015130 | -0.015240 | -0.016026 | -0.067521 | -0.067633 | -0.030165 | -0.041960 | -0.009006 | -0.049299 | -0.010931 | -0.054657 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.047424 | -0.026759 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.046384 | -0.092580 | -0.140565 | -0.025911 | -0.159301 | ||||||||||
CCSD(T)=FULL | -0.047407 | -0.142676 | -0.026739 | -0.162489 | ||||||||||||
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 |