0.434603 -0.88517 13 H 0.434005 0.885514 14 H 0.000006 15 H 0.881541 16 C 17 H 0.256148 0.000056 18 H 2.111957 19 H SVI. Optimized geometry of the 3,4-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 0.039588 0.000011 1 C 1.050041 0.000011 2 C 0.674348 0.751191 3 C 1.087133 4 C 0.105748 5 C 6 C 0.413532 -0.00012 7 H 8 O 0.303363 0.000051 9 H 1.255453 10 C 11 H 2.551015 -0.96345 0.000071 3.071999 -0.8779 12 H 3.070623 0.880899 13 H 2.678533 14 H 2.090252 0.000081 15 H 1.685274 1.871775 16 C 17 H 2.337909 1.823402 0.877951 18 H 1.195222 2.847156 0.001619 2.335717 1.825316 19 H Table SVII. Optimized geometry of the 3,5-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 1.414999 1 C 2 C 1.146947 0.836768 0.007871 1.281859 0.008978 3 C 0.127447 4 C 5 C 0.616977 6 C 1.078773 7 H 2.785089 8 O
13 H 0.434603 -0.88517 14 H 0.434005 0.885514 15 H 0.000006 16 C 0.881541 17 H 18 H 0.256148 0.000056 19 H 2.111957 SVI. Optimized geometry of the 3,4-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 1 C 0.039588 0.000011 2 C 1.050041 0.000011 3 C 0.674348 0.751191 4 C 1.087133 5 C 0.105748 6 C 7 H 0.413532 -0.00012 8 O 9 H 0.303363 0.000051 10 C 1.255453 11 H 2.551015 -0.96345 0.000071 12 H 3.071999 -0.8779 13 H 3.070623 0.880899 14 H 2.678533 15 H 2.090252 0.000081 16 C 1.685274 1.871775 17 H 2.337909 1.823402 0.877951 18 H 1.195222 2.847156 0.001619 19 H 2.335717 1.825316 Table SVII. Optimized geometry of the 3,5-xylenol isomer (B3LYP/6-311++G(d,p), Å) Tag Symbol X Y Z 1 C 1.414999 2 C 1.146947 0.836768 0.007871 3 C 1.281859 0.008978 4 C 0.127447 5 C 6 C 0.616977 7 H 1.078773 8 O 2.785089
cjp-2017-0762.R1suppla.docx