Accuracy
rep739sys012g04pt100ab
327 rep739sys012g04pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys012g04pt100ab
H=2.339+rep739sys012g04pt100a+rep739sys012g04pt100b HR=NCIA HWT=10
C -1.70000000 +0 0.00000000 +0 0.00000000 +0
H -2.78776514 +1 0.00000000 +0 0.00000000 +0
H -1.33764972 +0 1.02618677 +1 0.00000000 +0
H -1.33676902 +0 -0.51227405 +0 0.88724718 +0
H -1.33735462 +0 -0.51197956 +0 -0.88867894 +0
C 2.65756382 +0 1.17348609 +0 -0.86793706 +0
C 2.53439038 +0 -1.04983520 +0 0.77648373 +0
H 3.70701051 +0 0.93909215 +0 -0.70184337 +0
H 2.11467324 +0 -1.85202653 +0 1.37013648 +0
H 3.61627921 +0 -1.00466932 +0 0.74205108 +0
H 2.45844804 +0 2.18998186 +0 -0.52539036 +0
H 2.44972099 +0 1.15100197 +0 -1.93928520 +0
P 1.51439657 +0 -0.00051255 +0 0.00037961 +0