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 S2N2 (Disulfur dinitride)

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.001679 -0.014277 -0.030088 -0.008929 -0.029792 -0.029792 -0.031814 -0.278528 -0.278528 -0.063977 -0.377962 -0.092256 -0.018543 -0.097547 -0.176971 -0.022168 -0.107097 -0.179537 -0.113487 -0.228222 -0.237530 -0.495855 -0.760365 -0.761543
MP3=FULL         -0.028008   -0.030024       -0.373542 -0.091683 -0.016940 -0.095365         -0.109586 -0.224781 -0.234453 -0.498492 -0.762207 -0.763376
MP4=FULL         -0.028221       -0.278482   -0.377546   -0.017000 -0.096841   -0.020624 -0.106668   -0.110619 -0.227920 -0.237546 -0.499998 -0.767994 -0.769134
B2PLYP=FULL -0.000541 -0.004328 -0.009131 -0.002706 -0.008989 -0.008989 -0.009601 -0.080127 -0.080127 -0.019163 -0.109330 -0.026907 -0.005658 -0.029035   -0.006777 -0.031795   -0.033435 -0.067036 -0.069715 -0.141458 -0.217054 -0.217415
Quadratic configuration interaction QCISD(T)=FULL         -0.028130           -0.376484   -0.016993 -0.096580   -0.020673 -0.106466   -0.110194 -0.227132 -0.236805 -0.499412 -0.766386 -0.767512
Coupled Cluster CCSD=FULL         -0.027587         -0.060785 -0.372639 -0.091217 -0.016576 -0.094796 -0.175659 -0.020239 -0.104643   -0.108970 -0.224145 -0.233763 -0.496835 -0.759954 -0.761040
CCSD(T)=FULL         -0.028152           -0.376443 -0.092588 -0.017011 -0.096591 -0.178701 -0.020688 -0.106475 -0.181332 -0.110193 -0.227100 -0.236772 -0.499398 -0.766296 -0.767428
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ