return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 GaCl (Gallium monochloride)


Methods with standard basis sets
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 -0.007500 -0.021522 -0.015954 -0.035639 -0.035639 -0.036907 -0.459486 -0.459486 -0.100904 -0.168976 -0.013672 -0.081477 -0.138833 -0.016126 -0.085523 -0.142312
MP4=FULL -0.007045     -0.036972       -0.447558     -0.013121 -0.081249   -0.015610 -0.085219  
Coupled Cluster CCSD=FULL       -0.035375           -0.146518 -0.012125 -0.073705 -0.125339 -0.014395 -0.077314 -0.128278
CCSD(T)=FULL       -0.036766           -0.149314 -0.012813 -0.076611 -0.129089 -0.015199 -0.080301 -0.132071
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