Accuracy
rep739sys008g14pt100ab
279 rep739sys008g14pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g14pt100ab
H=2.229+rep739sys008g14pt100a+rep739sys008g14pt100b 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 0.46519391 +0 -0.14234952 +0 -1.27377029 +0
C -0.03320916 +0 -1.36894538 +0 -1.31871461 +0
H -0.11311215 +0 0.71890379 +0 -1.58122247 +0
H 1.47244878 +0 0.04964531 +0 -0.92863176 +0
H -1.04046402 +0 -1.56094022 +0 -1.66385315 +0
H 0.54458029 +0 -2.22992883 +0 -1.01207502 +0