Accuracy
rep739sys032g08pt100ab
542 rep739sys032g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys032g08pt100ab
H=2.068+rep739sys032g08pt100a+rep739sys032g08pt100b 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 -0.16634435 +0 -1.81828612 +0 -1.45456715 +0
Cl 0.50900063 +0 -0.15575440 +0 -1.39371962 +0
H -1.18164657 +0 -1.75943695 +0 -1.83194254 +0
H 0.45216418 +0 -2.41328351 +0 -2.11619795 +0
H -0.15607350 +0 -2.22696210 +0 -0.45082193 +0