Accuracy
rep739sys014g11pt100ab
361 rep739sys014g11pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys014g11pt100ab
H=2.404+rep739sys014g11pt100a+rep739sys014g11pt100b 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
H -0.26750639 +0 -0.45070736 +0 -2.69787875 +0
H 1.28006447 +0 0.85124277 +0 -2.27754282 +0
H 1.52143586 +0 -1.17618492 +0 -1.96328366 +0
P 0.58284463 +0 -0.17835069 +0 -1.59591551 +0