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 Cl2 (Chlorine diatomic)

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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000138 -0.008852 -0.023640 -0.005445 -0.019829 -0.019829 -0.021063 -0.098057 -0.098057 -0.039774 -0.190181 -0.190181 -0.054238 -0.011934 -0.066935 -0.125258 -0.013913 -0.070350 -0.126836 -0.116078 -0.208978 -0.429157 -0.676032 -0.790710 -0.676978 -0.082928 -0.014549 -0.071864
MP3=FULL         -0.018114   -0.023006           -0.052111 -0.010375 -0.063244             -0.427124 -0.671662 -0.786601 -0.672588   -0.012802 -0.068120
MP4=FULL -0.000092 -0.008108 -0.021965 -0.004988 -0.018388 -0.018388 -0.019594 -0.097727 -0.097727 -0.036296 -0.187004 -0.187004 -0.052882 -0.010647 -0.064692 -0.123352 -0.012623 -0.068143 -0.124940     -0.428055 -0.675733 -0.791952 -0.676652   -0.013234 -0.069668
B2PLYP=FULL -0.000043 -0.002685 -0.007113 -0.001646 -0.005955 -0.005955 -0.006324 -0.028267 -0.028267 -0.011868     -0.015916 -0.003621 -0.019909   -0.004213 -0.020882       -0.122044 -0.192287 -0.224232 -0.192568   -0.004403 -0.021312
Quadratic configuration interaction QCISD(T)=FULL         -0.018333   -0.019539             -0.010611 -0.064464 -0.122909 -0.012556 -0.067886 -0.124484     -0.427885 -0.674874 -0.790814     -0.013166 -0.069406
QCISD(TQ)=FULL         -0.018272   -0.019478             -0.010555 -0.064203 -0.122499 -0.012465 -0.067601 -0.123844                  
Coupled Cluster CCSD=FULL -0.000088 -0.007671 -0.021356 -0.004673 -0.017871 -0.017871 -0.019052 -0.096577 -0.096577 -0.035190 -0.184077 -0.184077 -0.051876 -0.010227 -0.062966 -0.120488 -0.012085 -0.066336 -0.122034     -0.426032 -0.669852 -0.784434 -0.670689   -0.012682 -0.067843
CCSD(T)=FULL -0.000088 -0.008011 -0.021916 -0.004907 -0.018330 -0.018330 -0.019537 -0.097650 -0.097650 -0.036068 -0.186476 -0.186476 -0.052814 -0.010607 -0.064436 -0.122859 -0.012543 -0.067852 -0.124433 -0.110974 -0.204718 -0.427875 -0.674848 -0.790788 -0.675769   -0.013151 -0.069372
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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ