Accuracy
rep739sys005g15pt100ab
230 rep739sys005g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys005g15pt100ab
H=1.420+rep739sys005g15pt100a+rep739sys005g15pt100b 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 0.00000000 +0 0.00000000 +0 1.25021000 +0
C 1.19588068 +0 -0.00063689 +0 1.25021000 +0
H -1.06144635 +0 0.00127939 +0 1.25021000 +0
H 2.25729997 +0 -0.00092247 +0 1.25031773 +0