Fig. 7: Highest-energy occupied orbitals of methyl chloride, methanol, and their dications. | Nature Communications

Fig. 7: Highest-energy occupied orbitals of methyl chloride, methanol, and their dications.

From: Factors governing \({\rm H}_{3}^{+}\) formation from methyl halogens and pseudohalogens

Fig. 7

The RHF/cc-pVTZ orbitals describe the HOMO − 1 and HOMO(s) of the neutral CH3OH and CH3Cl molecules and the HOMOs of the corresponding dications at their respective equilibrium geometries. The GAMESS input and output files and information about the software used to plot the orbitals are provided in the Source Data folder.

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