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 H2OO (water oxide)

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 -0.000225 -0.003631 -0.003631 -0.002086 -0.004746 -0.005006 -0.005420 -0.037201 -0.037398 -0.013733 -0.045104 -0.034152 -0.004318 -0.025725 -0.059939 -0.004775 -0.029189 -0.060708 -0.004937 -0.030287
MP3=FULL         -0.004281   -0.004952       -0.045967 -0.034894 -0.003914 -0.025461         -0.004508 -0.030299
MP4=FULL   -0.003333     -0.004301       -0.037913   -0.046083   -0.003890 -0.025526   -0.004336 -0.029109   -0.004486 -0.030276
B2PLYP=FULL -0.000064 -0.001057 -0.001057 -0.000604 -0.001371 -0.001446 -0.001563 -0.010460 -0.010518 -0.003921 -0.012724 -0.009615 -0.001250 -0.007353   -0.001381 -0.008308   -0.001426 -0.008620
Quadratic configuration interaction QCISD(T)=FULL         -0.004270           -0.045998   -0.003871 -0.025449   -0.004309 -0.029002   -0.004457 -0.030173
Coupled Cluster CCSD=FULL         -0.004208         -0.013449 -0.045605 -0.034743 -0.003814 -0.025173 -0.060827 -0.004241 -0.028765   -0.004389 -0.029930
CCSD(T)=FULL         -0.004271           -0.045999 -0.034922 -0.003871 -0.025453 -0.061388 -0.004309 -0.029015 -0.062129 -0.004457 -0.030186
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