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 SiGe (Silicon Germanium)

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 -0.003307 -0.009173 -0.023650 -0.016360 -0.042599 -0.042599 -0.044339 -0.520299 -0.520299 -0.116054 -0.609043 -0.172549 -0.015033 -0.115512 -0.118381 -0.016969 -0.122367 -0.121259 -0.017480 -0.124784
MP3=FULL         -0.040491   -0.042226       -0.544589 -0.143661 -0.013452 -0.104650         -0.015672 -0.112953
MP4=FULL   -0.008825     -0.042889       -0.504543   -0.589644   -0.014638 -0.115747   -0.016607 -0.122358   -0.017122 -0.124715
B2PLYP=FULL -0.001311 -0.002886 -0.007456 -0.005120 -0.014039 -0.014039 -0.014572 -0.156456 -0.156456 -0.037748 -0.183064 -0.051988 -0.004819 -0.035334   -0.005422 -0.037330   -0.005580 -0.038037
Quadratic configuration interaction QCISD(T)=FULL         -0.042342           -0.574162   -0.014290 -0.111559   -0.016197 -0.117919   -0.016698 -0.120206
QCISD(TQ)=FULL             -0.043696       -0.572632   -0.014016 -0.106802   -0.015871 -0.118344   -0.016363 -0.120643
Coupled Cluster CCSD=FULL         -0.040718         -0.108068 -0.564882 -0.152997 -0.013518 -0.107745 -0.107964 -0.015321 -0.114112 -0.110451 -0.015798 -0.116336
CCSD(T)=FULL         -0.042307           -0.573726 -0.156150 -0.014276 -0.111335 -0.111487 -0.016174 -0.117693 -0.114007 -0.016673 -0.119980
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