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 C2+ (carbon diatomic 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.000598 -0.002967 -0.002967 -0.002307 -0.007663 -0.007663 -0.007927 -0.035154 -0.035154 -0.009267 -0.031938 -0.003224 -0.021016 -0.049957 -0.003559 -0.024575 -0.050694
MP3=FULL         -0.007559   -0.009149       -0.033571 -0.002994 -0.021316        
MP4=FULL   -0.002730     -0.007498       -0.036559     -0.002874 -0.021272   -0.003197 -0.025069  
B2PLYP=FULL -0.000178 -0.000885 -0.000885 -0.000684 -0.002276 -0.002276 -0.002353 -0.010040 -0.010040 -0.002726 -0.009136 -0.000961 -0.006151   -0.001060 -0.007152  
Quadratic configuration interaction QCISD(T)=FULL         -0.007495             -0.002835 -0.021262   -0.003157 -0.025058  
QCISD(TQ)=FULL         -0.007492   -0.007757         -0.002823 -0.021243 -0.052346 -0.003144 -0.025038 -0.053123
Coupled Cluster CCSD=FULL         -0.007322         -0.008870 -0.033263 -0.002763 -0.020897 -0.051605 -0.003078 -0.024706 -0.052376
CCSD(T)=FULL         -0.007501           -0.033606 -0.002839 -0.021276 -0.052374 -0.003161 -0.025078 -0.053151
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ