Accuracy
rep739sys033g04pt100ab
546 rep739sys033g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys033g04pt100ab
H=2.342+rep739sys033g04pt100a+rep739sys033g04pt100b HR=NCIA HWT=10
H 2.62999732 +0 0.71779182 +0 -1.38916413 +0
H 2.35199732 +1 1.93979182 +0 0.25283587 +0
H 3.01699732 +0 0.00079182 +1 0.50883587 +0
P 1.93999732 +0 0.64479182 +0 -0.15216413 +0
C -1.71411245 +0 1.16384687 +0 0.81513222 +0
Cl -1.24592306 +0 -0.41410418 +0 0.09772426 +0
H -1.99946158 +0 1.83235824 +0 0.00991025 +0
H -2.54827170 +0 0.99863811 +0 1.48685717 +0
H -0.86116830 +0 1.55924045 +0 1.35436891 +0