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 As (Arsenic atomic)

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 -0.000072 -0.003401 -0.010182 -0.011095 -0.032500 -0.032500 -0.033154 -0.383665 -0.383665 -0.098557 -0.429111 -0.099149 -0.008573 -0.049961 -0.074135 -0.010178 -0.052386 -0.074792 -0.010578 -0.053027
MP3=FULL         -0.031262   -0.031903       -0.376630 -0.080346 -0.007586 -0.042222         -0.009352 -0.044853
MP4=FULL   -0.003346     -0.032678       -0.365517   -0.407777   -0.008355 -0.048766   -0.009978 -0.051098   -0.010372 -0.051709
B2PLYP=FULL -0.000027 -0.001035 -0.003196 -0.003320 -0.010453 -0.010453 -0.010646 -0.114595 -0.114595 -0.031424 -0.128142 -0.029852 -0.002726 -0.015333   -0.003220 -0.016047   -0.003342 -0.016236
Quadratic configuration interaction QCISD(T)=FULL         -0.032359           -0.397720   -0.008182 -0.046455   -0.009751 -0.048682   -0.010133 -0.049268
QCISD(TQ)=FULL         -0.032109   -0.032762       -0.395454   -0.008035 -0.045253 -0.066346 -0.009558 -0.047453 -0.066951 -0.009930 -0.048035
Coupled Cluster CCSD=FULL         -0.031411         -0.092002 -0.392364 -0.086057 -0.007753 -0.044431 -0.065533 -0.009232 -0.046625 -0.066133 -0.009594 -0.047205
CCSD(T)=FULL         -0.032317           -0.397409 -0.088370 -0.008166 -0.046305 -0.067610 -0.009727 -0.048528 -0.068216 -0.010108 -0.049114
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