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. 2020 Sep 1;59(20):14666–14678. doi: 10.1021/acs.inorgchem.0c02147

Figure 2.

Figure 2

(a) Experimental and simulated absorption spectrum of [FeII(tpy)(pyz-NHC)]2+ in MeCN. The absorption spectrum was computed at the LC-BLYP/6-31G* level of theory, including all of the 324 vibrational normal modes in the LVC model for 30 singlet and triplet states [LVC(30,all)] and for 20 singlet and triplet states [LVC(20,all)] and using a reduced LVC model for 20 singlet and triplet states where 80 modes were excluded [LVC(20,80)]. The stick spectrum was computed at the LC-BYLP/6-31G* level of theory. (b) Individual state contributions to the LC-BLYP/6-31G* absorption spectrum.