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. Author manuscript; available in PMC: 2016 Dec 15.
Published in final edited form as: Comput Theor Chem. 2015 Dec 15;1074:194–197. doi: 10.1016/j.comptc.2015.10.016

Table 2.

Basis set effects and geometry effects on the relative energies of isomers A and G1. Energies shown are energies of G1 relative to A. Energies are shown in kJ/mole. Results are shown for the three DFT methods in this study.

DFT//DFT DFT//DFT CCSD(T)//DFT
cc-pVDZ cc-pVTZ cc-pVDZ
PBE1PBE −24.3 −0.7 −212.5
B3LYP −19.0 +2.6 −206.1
B97D +17.1 +35.7 −214.2