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 As- (Arsenic 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) 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   -0.003424 -0.010254 -0.011054 -0.033335 -0.033335 -0.033874 -0.384580 -0.384580 -0.099262 -0.429941 -0.098942 -0.008692 -0.049908   -0.010273 -0.052408 -0.074792 -0.010672 -0.053051
MP3=FULL         -0.031565   -0.032056       -0.376338 -0.080037 -0.007597 -0.042034         -0.009344 -0.044746
MP4=FULL   -0.003332     -0.033130       -0.366240   -0.408455   -0.008424 -0.048720   -0.010075 -0.051167   -0.010472 -0.051782
B2PLYP=FULL -0.000010 -0.001044 -0.003223 -0.003315 -0.010780 -0.010780 -0.010930 -0.114997 -0.114997 -0.031752 -0.128535 -0.029795 -0.002765 -0.015325   -0.003252 -0.016063   -0.003374 -0.016252
Quadratic configuration interaction QCISD(T)=FULL         -0.032826           -0.398123   -0.008238 -0.046367   -0.009812 -0.048694   -0.010196 -0.049284
QCISD(TQ)=FULL         -0.032570   -0.033092       -0.395735   -0.008085 -0.045138 -0.066245 -0.009588 -0.047416 -0.066904 -0.009962 -0.048000
Coupled Cluster CCSD=FULL         -0.031832         -0.092291 -0.392513 -0.085806 -0.007785 -0.044269   -0.009246 -0.046529 -0.066004 -0.009606 -0.047116
CCSD(T)=FULL         -0.032790           -0.397749 -0.088173 -0.008226 -0.046218   -0.009832 -0.048595 -0.068214 -0.009865 -0.049017
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