Accuracy
rep739sys008g10pt100ab
275 rep739sys008g10pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g10pt100ab
H=2.234+rep739sys008g10pt100a+rep739sys008g10pt100b HR=NCIA HWT=10
C 0.27832284 +0 -0.30312049 +0 -2.58374141 +0
H -0.09367716 +1 -1.18112049 +0 -3.11974141 +0
H 1.33932284 +0 -1.25712049 +1 -1.24474141 +0
H 1.11432284 +0 0.12587951 +0 -3.14274141 +0
H -0.51867716 +0 0.43487951 +0 -2.53774141 +0
O 0.63432284 +0 -0.60712049 +0 -1.24074141 +0
C -0.55719169 +0 0.53329703 +0 1.08987215 +0
C 0.24449543 +0 -0.19261142 +0 1.85493273 +0
H -0.27804878 +0 1.52153712 +0 0.74901621 +0
H -1.52577744 +0 0.16864929 +0 0.77456488 +0
H 1.21308118 +0 0.17203633 +0 2.17024000 +0
H -0.03433206 +0 -1.18000343 +0 2.19621447 +0