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 CF2O+ (Carbonic difluoride cation)

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 -0.000501 -0.007082 -0.007082 -0.004374 -0.012373 -0.012373 -0.013452 -0.074763 -0.074763 -0.028127 -0.091821 -0.067815 -0.008588 -0.053012 -0.119575 -0.010273 -0.060068 -0.121647 -0.010780 -0.063575
MP3=FULL         -0.011794   -0.012869       -0.094064 -0.069672 -0.007953 -0.053123         -0.010141 -0.064454
MP4=FULL   -0.006654     -0.011919       -0.076380   -0.094437   -0.007978 -0.053216   -0.009677 -0.060722   -0.010167 -0.064478
B2PLYP=FULL -0.000150 -0.002075 -0.002075 -0.001282 -0.003621 -0.003621 -0.003931 -0.021089 -0.021089 -0.008082 -0.026013 -0.019152 -0.002501 -0.015229   -0.002997 -0.017212   -0.003143 -0.018196
Quadratic configuration interaction QCISD(T)=FULL         -0.011848           -0.094387   -0.007931 -0.053202   -0.009618 -0.060724   -0.010110 -0.064481
Coupled Cluster CCSD=FULL         -0.011718         -0.027949 -0.093665 -0.069572 -0.007834 -0.052774 -0.122174 -0.009502 -0.060315   -0.009990 -0.064069
CCSD(T)=FULL         -0.011852           -0.094381 -0.069900 -0.007933 -0.053216 -0.123165 -0.009619 -0.060743 -0.159075 -0.010111 -0.064501
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