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. Author manuscript; available in PMC: 2018 Jan 31.
Published in final edited form as: J Phys Chem Lett. 2017 Sep 22;8(19):4838–4845. doi: 10.1021/acs.jpclett.7b02202

Figure 2.

Figure 2

Computed adiabatic and vertical excitation energies of CH2 at the four adiabatic geometries. The PBE0 exchange-correlation functional is used in multistate density functional theory along with the aug-cc-pVQZ basis set. Geometries were optimized using FCI/TZ2P from ref 47.