PES

Click on ellipse to view 3D structure in popup window (run JSmol)
kcal/mol 14 - 13 - 12 - 11 - 10 - 9 - 8 - 7 - 6 - 5 - 4 - 3 - 2 - 1 - 0 - -1 - -2 - -3 - -4 - -5 - -6 - -7 - -8 - -9 - -10 - -11 - -12 - -13 - -14 - ~ ~ -15 - -21 - -22 - -23 - -22.82 kcal J1 -22.82 kcal 11.27 kcal TS18 11.27 kcal -21.96 kcal I1 -21.96 kcal 7.77 kcal TS17 7.77 kcal -14.27 kcal E1 -14.27 kcal -7.20 kcal TS5 -7.20 kcal -12.83 kcal M1 -12.83 kcal -4.98 kcal TS19 -4.98 kcal -11.67 kcal P1 -11.67 kcal 6.93 kcal TS23 6.93 kcal -12.06 kcal D2 -12.06 kcal -7.54 kcal TS13 -7.54 kcal -11.11 kcal G2 -11.11 kcal 1.71 kcal TS8 1.71 kcal -7.65 kcal D3 -7.65 kcal -8.44 kcal D1 -8.44 kcal -6.67 kcal F2 -6.67 kcal 7.94 kcal TS14 7.94 kcal 7.80 kcal TS12 7.80 kcal -4.26 kcal F1 -4.26 kcal 6.46 kcal TS16 6.46 kcal -2.57 kcal B1 -2.57 kcal 1.84 kcal TS1 1.84 kcal -2.68 kcal B2 -2.68 kcal 1.07 kcal TS9 1.07 kcal -3.19 kcal A2 -3.19 kcal -1.89 kcal H3 -1.89 kcal 6.62 kcal TS15 6.62 kcal -0.91 kcal G3 -0.91 kcal 0.00 kcal A1 0.00 kcal 1.46 kcal H2 1.46 kcal 3.31 kcal TS20 3.31 kcal 3.80 kcal TS21 3.80 kcal 6.33 kcal TS22 6.33 kcal 0.54 kcal H1 0.54 kcal 5.46 kcal TS6 5.46 kcal 1.53 kcal G1 1.53 kcal 2.22 kcal L1 2.22 kcal 13.70 kcal TS2si 13.70 kcal 4.56 kcal C 4.56 kcal 7.78 kcal TS7 7.78 kcal 9.76 kcal TS3 9.76 kcal 4.57 kcal N1 4.57 kcal 6.82 kcal TS4 6.82 kcal 8.71 kcal TS11 8.71 kcal 14.05 kcal TS10re 14.05 kcal