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 C2H2+ (acetylene cation)

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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000711 -0.003008 -0.003008 -0.002369 -0.008412 -0.008558 -0.008746 -0.035795 -0.036123 -0.011361 -0.041102 -0.032639 -0.003834 -0.025923 -0.052448 -0.004417 -0.031710 -0.053545 -0.028274 -0.004509 -0.032372
MP3=FULL         -0.008350   -0.008676       -0.042863 -0.034303 -0.003592 -0.026699           -0.004262 -0.033698
MP4=FULL   -0.002871     -0.008347       -0.037780   -0.043218   -0.003542 -0.026696   -0.004120 -0.032956     -0.004210 -0.033686
B2PLYP=FULL -0.000218 -0.000911 -0.000911 -0.000716 -0.002509 -0.002549 -0.002605 -0.010258 -0.010356 -0.003353 -0.011848 -0.009362 -0.001158 -0.007595   -0.001333 -0.009236     -0.001360 -0.009429
Quadratic configuration interaction QCISD(T)=FULL         -0.008330           -0.043138   -0.003521 -0.026711   -0.004095 -0.032984     -0.004186 -0.033714
QCISD(TQ)=FULL         -0.008897   -0.009456       -0.044798   -0.004084 -0.029370 -0.057076 -0.004654 -0.034230 -0.058495   -0.004839 -0.034949
Coupled Cluster CCSD=FULL         -0.008193         -0.011175 -0.042611 -0.034158 -0.003455 -0.026439 -0.054544 -0.004016 -0.032714 -0.057800   -0.004106 -0.033431
CCSD(T)=FULL         -0.008330           -0.043107 -0.034436 -0.003521 -0.026707 -0.055161 -0.004094 -0.032983 -0.056315 -0.029382 -0.004185 -0.033712
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 cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ