PES of bisabolyl cation conformer

Y. J. Hong and D. J. Tantillo, J. Am. Chem. Soc. 2009, 131, 7999–8015. DOI: 10.1021/ja9005332
XYZ coordinates and energies are taken from Supporting Information

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B3LYP/6-31+G(d,p)//B3LYP/6-31+G(d,p)

kcal/mol 12 - ~ ~ 11 - 8 - 7 - 6 - 5 - 4 - 3 - 2 - 1 - 0 - -1 - ~ ~ -2 - -4 - -5 - -6 - -7 - -8 - -9 - -10 - -11 - -12 - -11.52 kcal G1q -11.52 kcal -9.59 kcal F2 -9.59 kcal -10.09 kcal F1 -10.09 kcal -8.38 kcal E1 -8.38 kcal -0.25 kcal E1--F1 -0.25 kcal 2.13 kcal E1-F1 2.13 kcal -7.76 kcal E2 -7.76 kcal 0.44 kcal E2--F2 0.44 kcal 2.91 kcal E2-F2 2.91 kcal -5.96 kcal C2 -5.96 kcal 2.91 kcal C2-E1 2.91 kcal -5.00 kcal C3 -5.00 kcal 3.21 kcal C3-E2 3.21 kcal -1.27 kcal C1 -1.27 kcal 0.02 kcal C1-C2 0.02 kcal 0.00 kcal A0 0.00 kcal 0.87 kcal B1 0.87 kcal 1.52 kcal B1-C1 1.52 kcal 1.46 kcal B2-C3 1.46 kcal 0.91 kcal B2 0.91 kcal 0.86 kcal B3q 0.86 kcal 0.94 kcal B3q-G1q 0.94 kcal 3.53 kcal A1 3.53 kcal 11.74 kcal A1-B1 11.74 kcal 5.94 kcal A3q 5.94 kcal 12.10 kcal A3q-B3q 12.10 kcal 6.75 kcal A2 6.75 kcal 11.84 kcal A2-B2 11.84 kcal

mPW1PW91/6-31+G(d,p)//B3LYP/6-31+G(d,p)

kcal/mol 10 - ~ ~ 9 - 7 - 6 - ~ ~ 5 - 3 - 2 - 1 - 0 - -1 - -2 - ~ ~ -3 - -5 - -6 - -7 - -8 - -9 - -10 - -11 - -12 - -13 - -14 - ~ ~ -15 - -19 - -20 - -21 - -22 - -23 - -24 - -23.79 kcal G1q -23.79 kcal -22.75 kcal F1 -22.75 kcal -22.35 kcal F2 -22.35 kcal -21.08 kcal E1 -21.08 kcal -14.02 kcal E1--F1 -14.02 kcal -11.93 kcal E1-F1 -11.93 kcal -20.50 kcal E2 -20.50 kcal -13.33 kcal E2--F2 -13.33 kcal -11.17 kcal E2-F2 -11.17 kcal -14.08 kcal C2 -14.08 kcal -9.49 kcal C2-E1 -9.49 kcal -13.04 kcal C3 -13.04 kcal -9.11 kcal C3-E2 -9.11 kcal -7.83 kcal C1 -7.83 kcal -6.24 kcal C1-C2 -6.24 kcal -1.52 kcal B2-C3 -1.52 kcal -1.96 kcal B1-C1 -1.96 kcal -2.01 kcal B3q-G1q -2.01 kcal -1.17 kcal B3q -1.17 kcal -0.55 kcal B1 -0.55 kcal 0.00 kcal A0 0.00 kcal -0.23 kcal B2 -0.23 kcal 2.35 kcal A1 2.35 kcal 9.72 kcal A1-B1 9.72 kcal 6.31 kcal A2 6.31 kcal 9.91 kcal A2-B2 9.91 kcal 5.74 kcal A3q 5.74 kcal 10.20 kcal A3q-B3q 10.20 kcal