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 Cl- (Chlorine atom anion)

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) 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 0.000000 -0.004280 -0.011615 -0.002586 -0.009721 -0.009721 -0.010319 -0.048575 -0.048575 -0.019211 -0.026722 -0.005803 -0.032441 -0.061987 -0.006613 -0.033586 -0.062467 -0.006834 -0.033870
MP3=FULL         -0.008857   -0.009428       -0.025636 -0.004997 -0.030568         -0.005912 -0.031945
MP4=FULL   -0.003888     -0.008973       -0.048395     -0.005110 -0.031291   -0.005960 -0.032478   -0.006170 -0.032766
B2PLYP=FULL 0.000000 -0.001304 -0.003495 -0.000786 -0.002919 -0.002919 -0.003098 -0.014003 -0.014003 -0.005735 -0.007844 -0.001762 -0.009664   -0.002004 -0.009995   -0.002070 -0.010077
Quadratic configuration interaction QCISD(T)=FULL         -0.008972             -0.005120 -0.031236   -0.005926 -0.032386   -0.006134 -0.032672
QCISD(TQ)=FULL         -0.008949   -0.009532         -0.005103 -0.031119 -0.060657 -0.005872 -0.032243 -0.061156    
Coupled Cluster CCSD=FULL         -0.008775         -0.016972 -0.025604 -0.004952 -0.030540 -0.059710 -0.005700 -0.031634 -0.060156 -0.005904 -0.031915
CCSD(T)=FULL         -0.008970   0.000000       -0.026009 -0.005118 -0.031220 -0.060820 -0.005913 -0.032360 -0.061292 -0.006121 -0.032646
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ