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 | -0.002706 | -0.031393 | -0.047059 | -0.019626 | -0.055740 | -0.055740 | -0.062132 | -0.430783 | -0.430783 | -0.112958 | -0.232718 | -0.038383 | -0.211313 | -0.050890 | |
MP3=FULL | -0.052832 | -0.059235 | -0.234409 | -0.035402 | -0.208303 | |||||||||||
B2PLYP=FULL | -0.000811 | -0.009242 | -0.014009 | -0.005782 | -0.016427 | -0.016427 | -0.018250 | -0.122641 | -0.122641 | -0.033128 | -0.066152 | -0.011283 | -0.061180 | -0.014936 | -0.069344 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.195640 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.052429 | -0.233777 | -0.034884 | ||||||||||||
CCSD(T)=FULL | -0.235561 | -0.035523 | -0.208267 | |||||||||||||
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 |