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 Se- (Selenium atom anion)

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 0.000000 -0.003254 -0.009832 -0.010563 -0.031015 -0.031015 -0.031620 -0.378025 -0.378025 -0.092313 -0.420746 -0.068195 -0.008475 -0.045954 -0.081806 -0.010049 -0.048329 -0.082628 -0.010448 -0.048934
MP3=FULL         -0.029060   -0.071162       -0.372277 -0.056088 -0.007377 -0.039177         -0.009127 -0.041782
MP4=FULL   -0.003125     -0.030188       -0.358151   -0.398258   -0.008081 -0.044362   -0.009743 -0.046716   -0.010138 -0.047294
B2PLYP=FULL 0.000000 -0.000987 -0.003045 -0.003125 -0.009755 -0.009754 -0.009930 -0.111891 -0.111891 -0.028984 -0.124555 -0.020447 -0.002654 -0.013992   -0.003134 -0.014675   -0.003256 -0.014852
Quadratic configuration interaction QCISD(T)=FULL         -0.029979           -0.390399   -0.007936 -0.042694   -0.009508 -0.044928   -0.009891 -0.045487
Coupled Cluster CCSD=FULL         -0.029225         -0.085712 -0.385589 -0.059271 -0.007521 -0.040870 -0.072580 -0.008987 -0.043039 -0.073343 -0.009351 -0.043590
CCSD(T)=FULL         -0.029957           -0.390169 -0.061153 -0.007929 -0.042587 -0.074747 -0.009481 -0.044802 -0.075526 -0.009862 -0.045360
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