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 GaH (Gallium monohydride)

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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.003347 -0.002914 -0.009136 -0.012556 -0.024277 -0.024878 -0.024986 -0.410568 -0.411480 -0.076350 -0.448204 -0.141721 -0.007400 -0.048479 -0.078154 -0.008925 -0.050866 -0.081746 -0.009456 -0.052423
MP4=FULL   -0.002820     -0.026278       -0.399670       -0.007527 -0.049449   -0.009084 -0.051728      
B2PLYP=FULL -0.001792 -0.000921 -0.002967 -0.004053 -0.008567 -0.008756 -0.008789 -0.126356 -0.126640 -0.026138 -0.137927 -0.043098 -0.002455 -0.015146   -0.002933 -0.015844   -0.003099 -0.016314
Quadratic configuration interaction QCISD(T)=FULL         -0.026183           -0.411768   -0.007261 -0.045003   -0.008739 -0.047036   -0.009250 -0.048365
Coupled Cluster CCSD=FULL         -0.025003         -0.073531 -0.402756 -0.120310 -0.006731 -0.042506 -0.066569 -0.008109 -0.044485 -0.069445 -0.008586 -0.045784
CCSD(T)=FULL         -0.026122           -0.411062 -0.122676 -0.007229 -0.044734 -0.069215 -0.008697 -0.046763 -0.072128 -0.009205 -0.048090
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 daug-cc-pVDZ daug-cc-pVTZ