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 CH3CSNH2 (Ethanethioamide)

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001621 -0.010434 -0.018324 -0.007180 -0.024227 -0.025140 -0.026035 -0.176657 -0.177393 -0.048216 -0.234083 -0.080056 -0.014637 -0.081532 -0.017087 -0.093165 -0.147131 -0.017917 -0.096636
MP3=FULL         -0.023057   -0.024850       -0.233115 -0.081302 -0.013374 -0.081124     -0.145821 -0.016555  
MP4=FULL         -0.023383       -0.179046         -0.082357 -0.016041 -0.091763 -0.147465 -0.018577 -0.098524
B2PLYP=FULL -0.000502 -0.003162 -0.005539 -0.002168 -0.007233 -0.007495 -0.007766 -0.050764 -0.050984 -0.014209 -0.067599 -0.023194 -0.004408 -0.023969 -0.005140 -0.027273 -0.043015 -0.005388 -0.028265
Quadratic configuration interaction QCISD(T)=FULL                     -0.234831   -0.013478 -0.082048 -0.015894 -0.055372 -0.146810 -0.016722 -0.098161
Coupled Cluster CCSD=FULL         -0.022843         -0.046232 -0.232752 -0.081200 -0.013162 -0.080857 -0.015532 -0.093074 -0.145519 -0.016334 -0.096663
CCSD(T)=FULL         -0.023248           -0.197223 -0.082153       -0.085394 -0.109897 -0.016405 -0.096738
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ