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 (CH3)2NH2+ (dimethylammonium 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001163 -0.005099 -0.005099 -0.003851 -0.012792 -0.014249 -0.014514 -0.055731 -0.056857 -0.026506 -0.051553 -0.008083 -0.047522 -0.009208 -0.055451
MP3=FULL         -0.012547   -0.014279       -0.053818 -0.007648 -0.048853    
MP4=FULL   -0.004880     -0.012582       -0.059174     -0.007610 -0.049148 -0.008731 -0.057757
B2PLYP=FULL -0.000349 -0.001519 -0.001519 -0.001145 -0.003773 -0.004192 -0.004270 -0.015900 -0.016237 -0.007668 -0.014736 -0.002395 -0.013752 -0.002729 -0.016001
Quadratic configuration interaction QCISD(T)=FULL         -0.012553             -0.007570 -0.049059 -0.008688 -0.057662
Coupled Cluster CCSD=FULL         -0.012421         -0.026755 -0.053736 -0.007469 -0.048636 -0.008574 -0.057192
CCSD(T)=FULL         -0.012557           -0.054053 -0.007571 -0.049060 -0.008688 -0.057661
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