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 SCl2 (Sulfur dichloride)

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000741 -0.014270 -0.036864 -0.008726 -0.030640 -0.030640 -0.032544 -0.218613 -0.218613 -0.061155 -0.083023 -0.018670 -0.102991 -0.185026 -0.021941 -0.109172 -0.187458 -0.310561 -0.316449
MP3=FULL         -0.028112   -0.036232       -0.080002 -0.016349 -0.097780         -0.301861 -0.307774
MP4=FULL   -0.013140     -0.028598       -0.217720     -0.016812 -0.100187   -0.020092 -0.106431   -0.306196 -0.312219
Coupled Cluster CCSD=FULL         -0.027749         -0.054489 -0.079661 -0.016124 -0.097439 -0.178586 -0.019221 -0.103559 -0.180961 -0.301341 -0.307225
CCSD(T)=FULL         -0.028477           -0.081153 -0.016727 -0.099735 -0.182186 -0.019940 -0.105925 -0.184603 -0.305241 -0.311226
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z