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 CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001039 -0.015913 -0.030954 -0.010378 -0.035270 -0.035270 -0.037581 -0.173786 -0.173786 -0.069546 -0.122911 -0.021431 -0.123106 -0.025715 -0.137889
MP3=FULL         -0.032895   -0.035139       -0.122821 -0.019111 -0.119690    
MP4=FULL   -0.014799     -0.033425       -0.175580     -0.019503 -0.121512 -0.023744 -0.070107
B2PLYP=FULL -0.000315 -0.004773 -0.009269 -0.003110 -0.010492 -0.010492 -0.011169 -0.049729 -0.049729 -0.020484 -0.035412 -0.006410 -0.036108 -0.007682 -0.040288
Quadratic configuration interaction QCISD(T)=FULL         -0.033257             -0.019382 -0.121169 -0.023575 -0.136561
Coupled Cluster CCSD=FULL         -0.032628         -0.064422 -0.122627 -0.018885 -0.119232 -0.022981 -0.134571
CCSD(T)=FULL         -0.033252           -0.123951 -0.019373 -0.121144 -0.023557 -0.136536
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 aug-cc-pVDZ aug-cc-pVTZ