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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001172 | -0.008784 | -0.008784 | -0.005868 | -0.017327 | -0.018037 | -0.019131 | -0.093217 | -0.093826 | -0.038292 | -0.085390 | -0.011463 | -0.070065 | -0.145543 | -0.013717 | -0.082109 | -0.148443 |
MP3=FULL | 0.820414 | 0.857043 | ||||||||||||||||
MP4=FULL | -0.008254 | -0.016649 | -0.096406 | -0.010570 | -0.071078 | -0.012779 | -0.083890 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.016378 | -0.087944 | -0.010346 | -0.070373 | -0.012516 | -0.083288 | |||||||||||
CCSD(T)=FULL | -0.016576 | -0.088445 | -0.010503 | -0.070965 | -0.012702 | -0.083030 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |