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 BrO- (Bromine monoxide 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 -0.000105 -0.004991 -0.011819 -0.011367 -0.029766 -0.029766 -0.030935 -0.412801 -0.412801 -0.089794 -0.082450 -0.009856 -0.057284 -0.110475 -0.012335 -0.062828 -0.112596
MP4=FULL   -0.004691     -0.028566       -0.389534     -0.009224 -0.055316   -0.011715 -0.060690  
Coupled Cluster CCSD=FULL         -0.027666           -0.074552 -0.008635 -0.052083 -0.102208 -0.010920 -0.057247 -0.104137
CCSD(T)=FULL         -0.028258           -0.076399 -0.009030 -0.053789 -0.104547 -0.011406 -0.058986 -0.106490
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