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 SBr+ (Sulfur monobromide 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 -0.000569 -0.008309 -0.023276 -0.013365 -0.037668 -0.037668 -0.038937 -0.514393 -0.514393 -0.102654 -0.607575 -0.094179 -0.014230 -0.080738 -0.140360 -0.017097 -0.086730 -0.142642 -0.017917 -0.089129
B2PLYP=FULL -0.000193 -0.002571 -0.007102 -0.003986 -0.011509 -0.011509 -0.011889 -0.150375 -0.150375 -0.031475 -0.177747 -0.028001 -0.004389 -0.024257   -0.005261 -0.025965   -0.005509 -0.026654
Quadratic configuration interaction QCISD(T)=FULL         -0.036012           -0.572765   -0.013204 -0.076889   -0.016028 -0.082524   -0.016821 -0.084816
Coupled Cluster CCSD=FULL         -0.035221         -0.094745 -0.566756 -0.085154 -0.012636 -0.074476 -0.130372 -0.015326 -0.080078 -0.132500 -0.016090 -0.082355
CCSD(T)=FULL         -0.036018           -0.572627 -0.087435 -0.013204 -0.076816 -0.133538 -0.016014 -0.082461 -0.135681 -0.016805 -0.084754
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