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 NH2CHOH+ (Formamide, O-protonated)

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 -0.000774 -0.005300 -0.005300 -0.003555 -0.010964 -0.011609 -0.012061 -0.056239 -0.056836 -0.024275 -0.067992 -0.051552 -0.007342 -0.044231 -0.088232 -0.008453 -0.050759 -0.090007 -0.008699 -0.052723
MP3=FULL         -0.010537   -0.011649       -0.070123 -0.053374 -0.006862 -0.044991         -0.008211 -0.054109
MP4=FULL   -0.005021     -0.010584       -0.058596   -0.070566   -0.006838 -0.045139   -0.007945 -0.052157   -0.008187 -0.054268
B2PLYP=FULL -0.000232 -0.001567 -0.001567 -0.001050 -0.003224 -0.003409 -0.003540 -0.015967 -0.016143 -0.007015 -0.019409 -0.014656 -0.002159 -0.012772   -0.002487 -0.014615   -0.002559 -0.015168
Quadratic configuration interaction QCISD(T)=FULL         -0.010547           -0.070465   -0.006804 -0.045078   -0.007904 -0.052094   -0.008147 -0.054204
Coupled Cluster CCSD=FULL         -0.010430         -0.024259 -0.069859 -0.053277 -0.006719 -0.044714 -0.090914 -0.007807 -0.051720   -0.008047 -0.053826
CCSD(T)=FULL         -0.010551           -0.070457 -0.053568 -0.006805 -0.045085 -0.091721 -0.007906 -0.052102 -0.093591 -0.008148 -0.054213
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