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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.164895 | -0.164895 | -0.033052 | -0.054770 | |||||||||||||||
MP3=FULL | -0.010143 | -0.011380 | ||||||||||||||||||
MP4=FULL | -0.002232 | -0.005561 | -0.012788 | -0.003530 | -0.010193 | -0.010193 | -0.011462 | -0.124820 | -0.124820 | -0.017618 | -0.165672 | -0.165672 | -0.033856 | -0.005350 | -0.054864 | -0.044053 | -0.005886 | -0.056130 | -0.044265 | |
Coupled Cluster | CCSD=FULL | -0.002154 | -0.005354 | -0.012336 | -0.003399 | -0.009828 | -0.009828 | -0.011061 | -0.123717 | -0.123717 | -0.016912 | -0.163417 | -0.163417 | -0.033020 | -0.005129 | -0.053463 | -0.042723 | -0.005643 | -0.054692 | -0.042926 |
CCSD(T)=FULL | -0.002202 | -0.005510 | -0.012654 | -0.003491 | -0.010065 | -0.011329 | -0.124665 | -0.124665 | -0.017363 | -0.165248 | -0.165248 | -0.033689 | ||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |