Accuracy
rep739sys008g16pt100ab
281 rep739sys008g16pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g16pt100ab
H=1.782+rep739sys008g16pt100a+rep739sys008g16pt100b 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 0.42212317 +0 -0.12991521 +0 -1.15659846 +0
H 0.79306767 +0 -0.24390130 +0 -2.17278758 +0
H 0.08299823 +0 0.89334452 +0 -1.00729742 +0
H -0.40711162 +0 -0.81360596 +0 -0.99379299 +0
H 1.22028684 +0 -0.35322264 +0 -0.45200386 +0