. 2019 Aug 21;58(17):11689–11698. doi: 10.1021/acs.inorgchem.9b01669

Table 2. Absolute and Relative Energies in Water (COSMO) of the Λ Diastereoisomers of [1]²⁺, Optimized by DFT.

isomer	absolute energy in water/Hartree	relative energy (ΔE) in water/kJ mol^–1
Λ-a-[1]²⁺	–13.05674	4.1
Λ-b-[1]²⁺	–13.05197	16.7
Λ-c-[1]²⁺	–13.05690	3.7
Λ-d-[1]²⁺	–13.05133	18.4
Λ-e-[1]²⁺	–13.05688	3.8
Λ-f-[1]²⁺	–13.05832	0.0
Λ-g-[1]²⁺	–13.05310	13.7
Λ-h-[1]²⁺	–13.05317	13.5

Table 2. Absolute and Relative Energies in Water (COSMO) of the Λ Diastereoisomers of [1]2+, Optimized by DFT.