1.134173 16 C 0.504529 1.027715 17 H 18 H 19 H Table SIV. Optimized geometry of the 2,4-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 0.003588 1 C 0.719644 2 C 0.597407 1.045174 3 C 1.604952 0.078616 4 C 1.215352 5 C 6 C 0.874127 2.095798 7 H 1.970648 8 O 9 H 10 C 0.01154 11 H 1.791028 12 H 2.784059 13 H -0.88462 14 H 1.73518 0.885854 15 H 16 C 3.064242 0.468161 0.012275 17 H 3.207149 1.496552 -0.32757 18 H 3.480715 0.395874 1.02316 3.660885 -0.18348 19 H Optimized geometry of the 2,3-xylenol isomer (B3LYP/6-311++G(d,p), Å) Table SV. Tag Symbol X Y Z 1.225932 1 C 2 C 0.000012 0.114095 3 C 1.507555 0.000002 4 C 0.173352 2.125853 5 C 1.330853 1.360323 6 C 7 H 0.243267 3.207835 0.000001 8 O 2.315431 1.811743 0 2.405818 0.000014 9 H 2.228902 10 C 11 H 12 H
16 C 1.134173 17 H 0.504529 1.027715 18 H 19 H Table SIV. Optimized geometry of the 2,4-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 1 C 0.003588 2 C 0.719644 3 C 0.597407 1.045174 4 C 1.604952 0.078616 5 C 1.215352 6 C 7 H 0.874127 2.095798 8 O 1.970648 9 H 10 C 11 H 0.01154 12 H 1.791028 13 H 2.784059 14 H -0.88462 15 H 1.73518 0.885854 16 C 3.064242 0.468161 0.012275 17 H 3.207149 1.496552 -0.32757 18 H 3.480715 0.395874 1.02316 19 H 3.660885 -0.18348 Table SV. Optimized geometry of the 2,3-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 1 C 1.225932 2 C 3 C 0.114095 4 C 1.507555 0.000002 5 C 0.173352 2.125853 6 C 1.330853 1.360323 7 H 0.243267 3.207835 0.000001 8 O 2.315431 1.811743 0 9 H 2.405818 0.000014 10 C 2.228902 11 H 12 H 0.000012
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