Accuracy
rep739sys005g16pt100ab
231 rep739sys005g16pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g16pt100ab
H=0.855+rep739sys005g16pt100a+rep739sys005g16pt100b HR=NCIA HWT=10
C -1.49805941 +0 0.00000000 +0 -1.60000000 +0
H -1.80851906 +1 0.01275883 +0 -2.64145716 +0
H -1.83572426 +0 0.89667970 +1 -1.09421550 +0
H -1.83493924 +0 -0.90925307 +0 -1.11612932 +0
N 0.00000000 +0 0.00000000 +0 -1.60000000 +0
O 0.55587982 +0 -1.08312142 +0 -1.62665747 +0
O 0.55598129 +0 1.08362254 +0 -1.60000000 +0
C 0.00071599 +0 -0.00000008 +0 1.21280374 +0
H 0.00117412 +0 -0.00000014 +0 2.30056879 +0
H -0.82400667 +0 0.61085458 +0 0.85080081 +0
H 0.94033818 +0 0.40798856 +0 0.84917701 +0
H -0.11704750 +0 -1.01884306 +0 0.85020788 +0