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 Ar (Argon atom)

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ
Moller Plesset perturbation MP2=FULL 0.000000 -0.003462 -0.010312 -0.002185 -0.008937 -0.008937 -0.009556 -0.053531 -0.053531 -0.019074 -0.098711 -0.098711 -0.024892 -0.005339 -0.031935 -0.063853 -0.006215 -0.033090 -0.064443 -0.345381
MP3=FULL         -0.008045   -0.008644                         -0.342144
MP4=FULL   -0.003147 -0.009429 -0.001995 -0.008161 -0.008165 -0.008765 -0.053515 -0.053515 -0.017073 -0.102957 -0.096689 -0.024135 -0.004666 -0.030431 -0.062143 -0.007799 -0.038436 -0.062739 -0.343979
B2PLYP=FULL                                       -0.097849
Coupled Cluster CCSD=FULL   -0.002993 -0.009229 -0.001885 -0.007996 -0.007996 -0.008587 -0.053116 -0.053116 -0.016670 -0.095451 -0.095451 -0.023774 -0.004523 -0.029767 -0.060957 -0.005327 -0.030888 -0.061530  
CCSD(T)=FULL   -0.003096 -0.009432 -0.001954 -0.008165 -0.008165 0.000005 -0.053535 -0.053536 -0.017023 -0.096529 -0.096529 -0.024129 -0.004668 -0.030374 -0.061990 -0.005504 -0.031524 -0.062580  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ