return to home page 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

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For BCl3 (Borane, trichloro-)

Energies in Hartree
Methods with standard basis sets
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000907 -0.014581 -0.037173 -0.009473 -0.035498 -0.035498 -0.037626 -0.165176 -0.165176 -0.070118 -0.306832 -0.097694 -0.020931 -0.115817 -0.213679 -0.025008 -0.124669 -0.217270 -0.329292 -0.678754 -1.059627 -0.026279 -0.127745
MP3=FULL         -0.032723   -0.034767       -0.298814 -0.095338 -0.018278 -0.110447               -0.023291 -0.122605
MP4=FULL   -0.013626     -0.033460       -0.166043   -0.303454   -0.018916 -0.113179   -0.022965 -0.122353         -0.024199 -0.125553
B2PLYP=FULL -0.000289 -0.004449 -0.011196 -0.002888 -0.010655 -0.010655 -0.011292 -0.047659 -0.047659 -0.020895 -0.089087 -0.028635 -0.006352 -0.034386   -0.007574 -0.036910         -0.007952 -0.037798
Quadratic configuration interaction QCISD(T)=FULL         -0.033344           -0.302692   -0.018816 -0.112777   -0.022808 -0.121906         -0.024039 -0.125097
Coupled Cluster CCSD=FULL         -0.032567         -0.063025 -0.298866 -0.095380 -0.018181 -0.110388 -0.207987 -0.022037 -0.119416         -0.023244 -0.122571
CCSD(T)=FULL         -0.033321           -0.302599 -0.096869 -0.018795 -0.112704 -0.211698 -0.022771 -0.121827 -0.215324   -0.679382 -1.060189 -0.024000 -0.125016
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ