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 CS2- (Carbon disulfide 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
Moller Plesset perturbation MP2=FULL -0.001077 -0.011855 -0.027464 -0.007418 -0.026234 -0.026234 -0.027700 -0.259203 -0.259203 -0.050172 -0.073452 -0.015542 -0.082630 -0.145018 -0.017852 -0.089508 -0.147001
MP3=FULL         -0.024486   -0.043179                    
MP4=FULL   -0.011164     -0.024996       -0.258865     -0.014264     -0.016609 -0.088820  
B2PLYP=FULL -0.000352 -0.003641 -0.008348 -0.002271 -0.007915 -0.007915 -0.008361 -0.074670 -0.074670 -0.015017 -0.021609 -0.004749 -0.024661   -0.005447 -0.026626  
Coupled Cluster CCSD=FULL         -0.024245           -0.072270 -0.013673 -0.079590 -0.142704 -0.015880 -0.086528 -0.144647
CCSD(T)=FULL         -0.024801           -0.073463 -0.014125 -0.081311 -0.145398 -0.016406 -0.088307 -0.147385
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