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 CH2BrCH2Cl (1-bromo-2-chloroethane)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000993 -0.011050 -0.025515 -0.016144 -0.047231 -0.048022 -0.049523 -0.480954 -0.481638 -0.121880 -0.582346 -0.127264 -0.019369 -0.111771 -0.023924 -0.127215
B2PLYP=FULL -0.000303 -0.003343 -0.007717 -0.004787 -0.014304 -0.014532 -0.014980 -0.140668 -0.140869 -0.036968 -0.170410 -0.037381 -0.005886 -0.033132 -0.007252 -0.037516
Quadratic configuration interaction QCISD(T)=FULL         -0.045262               -0.017837   -0.022298  
Coupled Cluster CCSD=FULL         -0.044336         -0.113513 -0.543111 -0.119477 -0.017163 -0.105566 -0.021440 -0.120964
CCSD(T)=FULL         -0.045237             -0.121914 -0.017799 -0.108153 -0.022227  
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 aug-cc-pVDZ aug-cc-pVTZ