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 N2- (nitrogen diatomic 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000258 -0.003350 -0.003350 -0.002141 -0.006130 -0.006130 -0.006637 -0.037023 -0.037023 -0.015015 -0.033901 -0.004078 -0.024665 -0.056851 -0.004487 -0.028782 -0.057696 -0.024665 0.022060 -0.004163
MP3=FULL         -0.005819   -0.044947       -0.035087 -0.003774 -0.024989           -0.004431 -0.031499
MP4=FULL   -0.003171     -0.005785       -0.038092     -0.003722 -0.024946   -0.004120 -0.029239     -0.031247 -0.031377
B2PLYP=FULL -0.000078 -0.000991 -0.000991 -0.000632 -0.001809 -0.001809 -0.001953 -0.010509 -0.010509 -0.004353 -0.009630 -0.001206 -0.007185   -0.001326 -0.008352     -0.001409 -0.008902
Quadratic configuration interaction QCISD(T)=FULL         -0.005779             -0.003715 -0.024953   -0.004097 -0.029232     -0.031004 -0.031449
QCISD(TQ)=FULL         -0.005780   -0.006263         -0.003712 -0.024950 -0.059061 -0.004090 -0.029234 -0.059838      
Coupled Cluster CCSD=FULL         -0.005713         -0.015090 -0.034968 -0.003665 -0.024721 -0.058486 -0.004037 -0.028999 -0.059191   -0.004295 -0.031187
CCSD(T)=FULL         -0.005784           -0.035177 -0.003717 -0.024958 -0.059078 -0.004098 -0.029238 -0.059829   -0.004372 -0.031453
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ