Accuracy
rep739sys025g08pt100ab
491 rep739sys025g08pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys025g08pt100ab
H=1.939+rep739sys025g08pt100a+rep739sys025g08pt100b 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 -0.13495068 +0 -1.40590766 +0 -1.11042467 +0
F 0.38828173 +0 -0.11881436 +0 -1.06317328 +0
H -1.15476012 +0 -1.35524825 +0 -1.48853090 +0
H 0.48201912 +0 -2.01086211 +0 -1.77319414 +0
H -0.12788373 +0 -1.82385953 +0 -0.10456221 +0