Accuracy
rep739sys037g10pt100ab
571 rep739sys037g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys037g10pt100ab
H=2.320+rep739sys037g10pt100a+rep739sys037g10pt100b 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 0.00000000 +0 0.00000000 +0 1.56916514 +0
H 0.00000000 +0 0.00000000 +0 0.48140000 +0
H 0.82463173 +0 0.61077147 +0 1.93151542 +0
H -0.93973410 +0 0.40808342 +0 1.93239612 +0
H 0.11750799 +0 -1.01885485 +0 1.93181052 +0