Accuracy
rep739sys007g20pt100ab
265 rep739sys007g20pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys007g20pt100ab
H=2.217+rep739sys007g20pt100a+rep739sys007g20pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C 0.50973454 +0 -0.15597897 +0 -1.39572918 +0
H 0.13861756 +0 -0.04241703 +0 -0.37955554 +0
H -0.20311501 +0 -0.73544049 +0 -1.97919029 +0
H 0.63586220 +0 0.82436340 +0 -1.84804506 +0
H 1.46682538 +0 -0.67269715 +0 -1.37663876 +0