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 CH2BrCl (Methane, bromochloro-)

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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000522 -0.009335 -0.023746 -0.014648 -0.042188 -0.042603 -0.043954 -0.462147 -0.462516 -0.112226 -0.559696 -0.109984 -0.016632 -0.095109 -0.172229 -0.020427 -0.105941 -0.176435 -0.021588 -0.110787
MP3=FULL         -0.039383   -0.041099       -0.507148 -0.098817 -0.014606 -0.087208            
MP4=FULL   -0.008782     -0.040566       -0.439604   -0.532661   -0.015452 -0.092678   -0.019249        
B2PLYP=FULL -0.000160 -0.002828 -0.007189 -0.004337 -0.012818 -0.012937 -0.013338 -0.135289 -0.135398 -0.034202 -0.163908 -0.032428 -0.005072 -0.028323   -0.006214 -0.031408   -0.006563 -0.032801
Quadratic configuration interaction QCISD(T)=FULL         -0.040284               -0.015246 -0.091073   -0.018948 -0.101781      
Coupled Cluster CCSD=FULL         -0.039416         -0.103872 -0.519706 -0.101393 -0.014635 -0.088533 -0.162276 -0.018183 -0.099150      
CCSD(T)=FULL         -0.040259           -0.525288 -0.103720 -0.015231 -0.090966 -0.165736 -0.018917 -0.101663      
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 daug-cc-pVDZ daug-cc-pVTZ