Table S1.Total Energy, (Etot in A.U.) and Binding Energy (Ebin in Kcal/Mol) for All The

Table S1.Total energy, (Etot in a.u.) and binding energy (Ebin in kcal/mol) for all the studied isomers of C60Cl2-nFn (n=0, 1, 2).

C60Cl2(i, j) / C60F2(i, j) / C60ClF(i, j)
Et / Eb / Et / Eb / Et / Eb / Ef1 / Ef2
(1, 2) / -3204.34896 / 13.65 / -2483.62111 / 48.37 / -2843.99445 / 33.96 / -40.62 / 28.80
(1, 3) / -3204.34770 / 13.26 / -2483.61554 / 46.62 / -2843.99195 / 33.18 / -39.84 / 26.87
(1, 6) / -3204.34957 / 13.85 / -2483.61200 / 45.51 / -2843.98888 / 32.22 / -36.74 / 26.58
(1, 7) / -3204.35314 / 14.97 / -2483.61287 / 45.78 / -2843.99051 / 32.73 / -35.52 / 26.11
(1, 9) / -3204.34928 / 13.75 / -2483.62129 / 48.42 / -2843.99542 / 34.27 / -41.03 / 28.30
(1, 13) / -3204.34795 / 13.34 / -2483.60860 / 44.44 / -2843.99174 / 33.11 / -39.55 / 22.65
(1, 14) / -3204.34749 / 13.19 / -2483.60906 / 44.59 / -2843.98910 / 32.29 / -38.18 / 24.60
(1, 15) / -3204.34724 / 13.12 / -2483.61018 / 44.93 / -2843.99077 / 32.81 / -39.39 / 24.25
(1, 16) / -3204.34662 / 12.92 / -2483.60788 / 44.21 / -2843.99302 / 33.52 / -41.19 / 21.39
(1, 21) / -3204.33555 / 9.45 / -2483.60100 / 42.05 / -2843.98446 / 30.83 / -42.76 / 22.45
(1, 22) / -3204.33630 / 9.68 / -2483.60029 / 41.83 / -2843.98226 / 30.14 / -40.91 / 23.39
(1, 23) / -3204.33483 / 9.22 / -2483.60067 / 41.95 / -2843.98120 / 29.81 / -41.17 / 24.29
(1, 24) / -3204.33815 / 10.26 / -2483.59961 / 41.62 / -2843.98029 / 29.52 / -38.51 / 24.20
(1, 25) / -3204.33707 / 9.93 / -2483.59931 / 41.52 / -2843.98188 / 30.02 / -40.19 / 23.01
(1, 31) / -3204.33595 / 9.58 / -2483.59902 / 41.43 / -2843.98016 / 29.48 / -39.81 / 23.91
(1, 32) / -3204.33410 / 8.99 / -2483.59800 / 41.11 / -2843.97863 / 29.00 / -40.02 / 24.23
(1, 33) / -3204.33371 / 8.87 / -2483.59709 / 40.83 / -2843.97653 / 28.34 / -38.94 / 24.98
(1, 34) / -3204.33353 / 8.82 / -2483.59756 / 40.98 / -2843.97725 / 28.57 / -39.51 / 24.82
(1, 35) / -3204.33447 / 9.11 / -2483.59833 / 41.22 / -2843.97775 / 28.73 / -39.23 / 24.99
(1, 41) / -3204.32973 / 7.62 / -2483.58843 / 38.11 / -2843.97006 / 26.31 / -37.38 / 23.60
(1, 42) / -3204.32676 / 6.69 / -2483.58815 / 38.02 / -2843.96890 / 25.95 / -38.52 / 24.15
(1, 43) / -3204.32589 / 6.42 / -2483.58786 / 37.93 / -2843.96849 / 25.82 / -38.81 / 24.22
(1, 44) / -3204.32785 / 7.03 / -2483.58827 / 38.06 / -2843.96911 / 26.01 / -37.96 / 24.09
(1, 49) / -3204.32895 / 7.38 / -2483.58774 / 37.89 / -2843.96765 / 25.55 / -36.35 / 24.68
(1, 50) / -3204.32722 / 6.84 / -2483.58733 / 37.77 / -2843.96630 / 25.13 / -36.60 / 25.27
(1, 51) / -3204.32823 / 7.15 / -2483.58718 / 37.72 / -2843.96610 / 25.07 / -35.83 / 25.30
(1, 52) / -3204.32748 / 6.92 / -2483.58699 / 37.66 / -2843.96709 / 25.38 / -36.93 / 24.56
(1, 58) / -3204.32419 / 5.88 / -2483.58650 / 37.51 / -2843.96440 / 24.54 / -37.30 / 25.94
(1, 59) / -3204.32471 / 6.05 / -2483.58625 / 37.43 / -2843.96340 / 24.22 / -36.35 / 26.41
(1, 60) / -3204.32491 / 6.11 / -2483.58573 / 37.27 / -2843.96239 / 23.90 / -35.59 / 26.72