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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002067 | -0.008591 | -0.008591 | -0.006655 | -0.023335 | -0.024173 | -0.024759 | -0.093867 | -0.094650 | -0.040990 | -0.111849 | -0.085618 | -0.012635 | -0.077241 | -0.014556 | -0.091270 |
MP3=FULL | -0.022907 | -0.038005 | -0.116114 | -0.089414 | -0.011865 | -0.079436 | |||||||||||
MP4=FULL | -0.023013 | -0.117220 | |||||||||||||||
B2PLYP=FULL | -0.000624 | -0.002570 | -0.002570 | -0.001986 | -0.006901 | -0.007142 | -0.007316 | -0.026848 | -0.027084 | -0.011951 | -0.032175 | -0.024510 | -0.003764 | -0.004335 | -0.026408 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.117006 | -0.094928 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.022683 | -0.040969 | -0.115840 | -0.089321 | -0.011621 | -0.079114 | -0.013500 | -0.094231 | ||||||||
CCSD(T)=FULL | -0.089902 | -0.048380 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |