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 | -0.000428 | -0.002557 | -0.002557 | -0.001873 | -0.007095 | -0.007095 | -0.007529 | -0.033915 | -0.033915 | -0.013217 | -0.030386 | -0.003348 | -0.020635 | -0.052169 | -0.005609 | -0.026925 | -0.053239 |
MP3=FULL | -0.007296 | -0.016774 | ||||||||||||||||
MP4=FULL | -0.002712 | -0.006884 | -0.035841 | -0.002973 | -0.020879 | -0.004782 | -0.027667 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.007172 | -0.032379 | -0.003222 | -0.020970 | -0.055001 | -0.005911 | -0.028324 | -0.056226 | |||||||||
CCSD(T)=FULL | -0.007166 | -0.032501 | -0.003212 | -0.021142 | -0.055425 | -0.005699 | -0.028366 | -0.056620 | ||||||||||
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 |