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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 | -0.001967 | -0.008474 | -0.008474 | -0.006551 | -0.023067 | -0.023706 | -0.024295 | -0.093620 | -0.094224 | -0.039727 | -0.085322 | -0.012246 | -0.075424 | -0.014131 | -0.089134 |
MP3=FULL | -0.022650 | -0.023895 | -0.089114 | -0.011479 | -0.077560 | |||||||||||
MP4=FULL | -0.008126 | -0.022741 | -0.098215 | -0.011466 | -0.077943 | -0.013341 | -0.092793 | |||||||||
B2PLYP=FULL | -0.000595 | -0.002536 | -0.002536 | -0.001956 | -0.006825 | -0.007008 | -0.007183 | -0.026778 | -0.026961 | -0.011602 | -0.024425 | -0.003652 | -0.021931 | -0.004215 | -0.025821 | |
Coupled Cluster | CCSD=FULL | -0.022425 | -0.089015 | -0.011239 | -0.077228 | -0.013086 | -0.092038 | |||||||||
CCSD(T)=FULL | -0.022688 | -0.089588 | -0.011403 | -0.077843 | -0.013265 | -0.092683 | ||||||||||
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 |