Accuracy
rep739sys030g08pt100ab
524 rep739sys030g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys030g08pt100ab
H=1.650+rep739sys030g08pt100a+rep739sys030g08pt100b HR=NCIA HWT=10
C -1.79549575 +0 0.00000000 +0 -1.78000000 +0
Cl 0.00000000 +1 0.00000000 +0 -1.78000000 +0
H -2.13568202 +0 1.03004238 +1 -1.78000000 +0
H -2.13621168 +0 -0.51377680 +0 -2.67122166 +0
H -2.13602844 +0 -0.51367939 +0 -0.88848614 +0
C 0.00071599 +0 -0.00000023 +0 1.25634127 +0
H 0.00117412 +0 -0.00000037 +0 2.34410631 +0
H -0.82388558 +0 0.61101788 +0 0.89433834 +0
H 0.94041902 +0 0.40780218 +0 0.89271453 +0
H -0.11724943 +0 -1.01881984 +0 0.89374541 +0