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 ClFH+ (Chlorine fluoride, F-protonated)

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 -0.000151 -0.006278 -0.013709 -0.003801 -0.012295 -0.012353 -0.013328 -0.068097 -0.068185 -0.025014 -0.118707 -0.044378 -0.008143 -0.046740 -0.094047 -0.009495 -0.050128 -0.095420 -0.010037 -0.052183
MP3=FULL         -0.011349   -0.012360       -0.116663 -0.043746 -0.007309 -0.045012         -0.009113 -0.050576
MP4=FULL   -0.005779     -0.011386       -0.068162   -0.117537   -0.007346 -0.045485   -0.008654 -0.048904   -0.009179 -0.050987
B2PLYP=FULL -0.000045 -0.001875 -0.004099 -0.001131 -0.003655 -0.003672 -0.003958 -0.019465 -0.019490 -0.007405 -0.034258 -0.012788 -0.002430 -0.013731   -0.002828 -0.014683   -0.002989 -0.015258
Quadratic configuration interaction QCISD(T)=FULL         -0.011330           -0.117249   -0.007314 -0.045362   -0.008616 -0.048778   -0.009142 -0.050861
QCISD(TQ)=FULL         -0.011321           -0.117089       -0.093881 -0.008593 -0.049307 -0.095441   -0.050422
Coupled Cluster CCSD=FULL         -0.011104         -0.022567 -0.115901 -0.043451 -0.007122 -0.044528 -0.092033 -0.008390 -0.047935 -0.093391 -0.008909 -0.050019
CCSD(T)=FULL         -0.011333           -0.117243 -0.043992 -0.007315 -0.045362 -0.093442 -0.008615 -0.048781 -0.094814 -0.009142 -0.050865
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