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 CSe (Carbon monoselenide)

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 -0.000457 -0.005060 -0.011781 -0.013014 -0.037489 -0.037489 -0.038471 -0.397406 -0.397406 -0.104864 -0.444374 -0.084954 -0.011033 -0.059319 -0.108394 -0.012971 -0.064624 -0.110329 -0.013667 -0.067079
MP3=FULL             -0.063321                          
B2PLYP=FULL -0.000152 -0.001536 -0.003627 -0.003893 -0.011714 -0.011714 -0.012003 -0.117460 -0.117460 -0.032681 -0.131387 -0.025250 -0.003425 -0.017878   -0.004015 -0.019410   -0.004227 -0.020120
Quadratic configuration interaction QCISD(T)=FULL         -0.036075   -0.037072       -0.413882   -0.010224 -0.055772   -0.012096 -0.060792   -0.012751 -0.063131
Coupled Cluster CCSD=FULL         -0.035137         -0.096707 -0.408341 -0.076428 -0.009718 -0.053803 -0.099722 -0.011504 -0.058821 -0.101527 -0.012144 -0.061148
CCSD(T)=FULL         -0.036055           -0.413652 -0.078536 -0.010210 -0.055666 -0.102222 -0.012074 -0.060690 -0.104023 -0.012730 -0.063027
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