Accuracy
rep739sys008g15pt100ab
280 rep739sys008g15pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g15pt100ab
H=2.141+rep739sys008g15pt100a+rep739sys008g15pt100b HR=NCIA HWT=10
H -1.00458420 +0 -0.48631303 +0 1.93896087 +0
H -0.43058420 +1 0.92568697 +0 1.99096087 +0
O -0.51858420 +0 0.15868697 +1 1.41996087 +0
C 0.48518806 +0 -0.14846774 +0 -1.32851726 +0
C 0.03548125 +0 -1.25583208 +0 -1.36900186 +0
H 0.88372625 +0 0.83467226 +0 -1.29283733 +0
H -0.36386597 +0 -2.23859717 +0 -1.40513447 +0