IE IE EA EA ω ω BDE BDE
Protonated Protonated
R R 12.36 12.36 2.69 2.69 2.93 2.93 86.92 86.92
dR-6 dR-6 11.08 11.08 2.72 2.72 2.85 2.85 77.82 77.82
dR-7 dR-7 11.08 11.08 2.72 2.72 2.85 2.85 76.62 76.62
dR-103 dR-103 11.36 11.36 3.31 3.31 3.34 3.34 84.88 84.88
dRI dRI 12.26 12.26 2.48 2.48 2.77 2.77 86.86 86.86
dRI-4 dRI-4 11.93 11.93 2.19 2.19 2.56 2.56 86.83 86.83
dRI-49 dRI-49 10.85 10.85 2.26 2.26 2.5 2.5 74.73 74.73
dRI-97 dRI-97 12.2 12.2 2.35 2.35 2.68 2.68 86.38 86.38
dRII dRII 12.52 12.52 3.28 3.28 3.38 3.38 86.34 86.34
dRII-2 dRII-2 11.99 11.99 3.28 3.28 3.34 3.34 86.34 86.34
dRII-10 dRII-10 11.18 11.18 3.14 3.14 3.19 3.19 86.21 86.21
dRII-22 dRII-22 11.24 11.24 3.29 3.29 3.32 3.32 67.39 67.39
Neutral Neutral
R R 8.70 8.70 -1.18 -1.18 0.72 0.72 78.72 78.72
dR-6 dR-6 4.94 4.94 0.32 0.32 0.75 0.75 86.79 86.79
dR-7 dR-7 4.96 4.96 0.14 0.14 0.67 0.67 84.37 84.37
dR-8 dR-8 6.13 6.13 -0.64 -0.64 0.56 0.56 86.71 86.71
dR-103 dR-103 7.29 7.29 0.60 0.60 1.16 1.16 85.73 85.73
dR-113 dR-113 5.38 5.38 -0.01 -0.01 0.67 0.67 75.49 75.49
dRI dRI 8.57 8.57 -1.25 -1.25 0.68 0.68 76.82 76.82
dRI-4 dRI-4 6.31 6.31 -0.65 -0.65 0.58 0.58 87.62 87.62
dRI-28 dRI-28 8.29 8.29 -0.56 -0.56 0.84 0.84 86.21 86.21
dRI-36 dRI-36 8.52 8.52 -0.53 -0.53 0.88 0.88 86.17 86.17
dRI-44 dRI-44 7.43 7.43 0.41 0.41 1.09 1.09 78.67 78.67
dRI-49 dRI-49 4.87 4.87 -0.12 -0.12 0.56 0.56 65.82 65.82
dRI-84 dRI-84 7.87 7.87 -0.60 -0.60 0.78 0.78 77.58 77.58
dRI-97 dRI-97 6.68 6.68 0.10 0.10 0.87 0.87 86.54 86.54
dRII dRII 8.63 8.63 -1.36 -1.36 0.66 0.66 77.04 77.04
dRII-2 dRII-2 8.18 8.18 -1.33 -1.33 0.62 0.62 78.06 78.06
dRII-10 dRII-10 7.61 7.61 -1.26 -1.26 0.57 0.57 77.92 77.92
dRII-22 dRII-22 5.12 5.12 0.75 0.75 0.99 0.99 54.81 54.81
Anionic Anionic
dR-103 dR-103 4.11 4.11 -2.95 -2.95 0.02 0.02 77.14 77.14
dR-113 dR-113 2.50 2.50 -3.17 -3.17 0.01 0.01 75.01 75.01
dRI-28 dRI-28 2.69 2.69 -2.67 -2.67 0.000 0.000 85.09 85.09
dRI-36 dRI-36 2.62 2.62 -2.57 -2.57 0.000 0.000 86.26 86.26
dRI-44 dRI-44 1.79 1.79 -1.63 -1.63 0.001 0.001 78.67 78.67
dRI-49 dRI-49 1.24 1.24 -2.53 -2.53 0.06 0.06 85.74 85.74
dRII-22 dRII-22 2.06 2.06 -3.51 -3.51 0.05 0.05 77.61 77.61