Fig. 3: Localisation of the frontier orbitals Frontiers orbitals starting from the highest occupied molecular orbital (HOMO) calculated for the Phe:MOx complex (a) as well as bare phenol (b) and bare methyloxirane (c) at the MP2/6-31 + + G(d,p) level. | Nature Communications

Fig. 3: Localisation of the frontier orbitals Frontiers orbitals starting from the highest occupied molecular orbital (HOMO) calculated for the Phe:MOx complex (a) as well as bare phenol (b) and bare methyloxirane (c) at the MP2/6-31 + + G(d,p) level.

From: Induced photoelectron circular dichroism onto an achiral chromophore

Fig. 3

The electronic density was plotted with an isodensity value of 0.07. Calculated vertical ionisation energies (IE) are obtained with the outer valence Green’s function (OVGF) method and cc-pVTZ basis set. Source data are provided as a Source data file.

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