return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 BCl- (boron monochloride anion)


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) cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000405 -0.005587 -0.013003 -0.003886 -0.013921 -0.013921 -0.014795 -0.065748 -0.065748 -0.023870 -0.007282 -0.042377 -0.113490
MP3=FULL         -0.013061   -0.046814            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pV(T+d)Z