. 2016 Jan 12;120(4):709–714. doi: 10.1021/acs.jpcb.5b11919

Table 1. Calculated Relative Energies (ΔE) and CCS (calculated for the DFT-optimized structure and averaged over the T = 292 K REMD ensemble) of [Eo–P]^4– Compared to the Experimental Values^a.

	ΔE [kJ/mol] DFT structure	CCS [Å²] DFT structure	CCS [Å²] REMD, av value 292 K	CCS [Å²] exp value (peak label)
EoE^HDC_t	0	347	359	382 ± 12 (B)
EoED^HC_t	+10	353	356	367 ± 12 (A)
Eo^HEDC_t	+55	387	396	399 ± 10 (C)
EoEDC_t^H	+30	374	391
Eo^–		142		139 ± 3
Eo^2–		143		148 ± 3

Peak assignment (see Figure 2d) is given in parentheses. CCS values for doubly and singly charged Eosin Y are given for reference.

Table 1. Calculated Relative Energies (ΔE) and CCS (calculated for the DFT-optimized structure and averaged over the T = 292 K REMD ensemble) of [Eo–P]4– Compared to the Experimental Valuesa.