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 | -0.003358 | -0.003303 | -0.009382 | -0.013274 | -0.024965 | -0.027569 | -0.027659 | -0.411822 | -0.415660 | -0.081509 | -0.141799 | -0.008601 | -0.055574 | -0.090467 | -0.012033 | -0.064704 | -0.101710 |
MP4=FULL | -0.003269 | -0.026859 | -0.404517 | -0.008804 | -0.056467 | -0.012311 | -0.065251 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.025737 | -0.120436 | -0.007835 | -0.048395 | -0.076651 | -0.010926 | -0.056204 | -0.085823 | |||||||||
CCSD(T)=FULL | -0.026831 | -0.122587 | -0.008381 | -0.050681 | -0.079308 | -0.011656 | -0.058585 | -0.088525 | ||||||||||
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 |