Accuracy
rep739sys040g06pt100ab
595 rep739sys040g06pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys040g06pt100ab
H=2.155+rep739sys040g06pt100a+rep739sys040g06pt100b HR=NCIA HWT=10
C -1.95908703 +0 0.00000000 +0 -1.90000000 +0
Br 0.00000000 +1 0.00000000 +0 -1.90000000 +0
H -2.28752522 +0 1.03205346 +1 -1.90000000 +0
H -2.28691933 +0 -0.51573941 +0 -2.79303855 +0
H -2.28719956 +0 -0.51645647 +0 -1.00593239 +0
C 1.15761693 +0 -0.00014172 +0 1.98785516 +0
H 1.21137677 +0 -0.89065691 +0 2.62082955 +0
H -0.78050168 +0 0.00009555 +0 1.71868195 +0
H 1.20940601 +0 0.88924124 +0 2.62167993 +0
H 2.01775784 +0 0.00153959 +0 1.32293126 +0
O 0.00000000 +0 0.00000000 +0 1.16158400 +0