. 2014 Aug 13;10(9):3871–3884. doi: 10.1021/ct5005214

Table 6. Tabulation of Individual and Average Isomer Shifts (ISs) Computed Using the DFT/SCRF Method for Different Protonation State Conformers (Given in mm s^–1) and Compared with Experiment³³^a.

	exp³³	RO^–P^–E^H	RO^–P^HE^H	RO^HP^–E^–	RO^HP^HE^–	RO^HP^–E^H	RO^HP^HE^H
Fe1	0.64	0.44	0.45	0.54	0.53	0.53	0.54
Fe2	0.38	0.42	0.42	0.39	0.38	0.38	0.38
Fe3	0.42	0.43	0.43	0.42	0.41	0.41	0.40
Fe4	0.42	0.43	0.42	0.40	0.40	0.40	0.39
ave	0.47	0.43	0.43	0.44	0.43	0.43	0.43
MAE		0.06	0.06	0.03	0.04	0.04	0.04

The error with respect to the experimental values is given as mean absolute error (MAE).

Table 6. Tabulation of Individual and Average Isomer Shifts (ISs) Computed Using the DFT/SCRF Method for Different Protonation State Conformers (Given in mm s–1) and Compared with Experiment33a.