Accuracy
rep739sys008g02pt100ab
267 rep739sys008g02pt100ab
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Geometry from http://www.nciatlas.org/
CHARGE=0
rep739sys008g02pt100ab
H=2.028+rep739sys008g02pt100a+rep739sys008g02pt100b HR=NCIA HWT=10
C 0.00000000 +0 0.00000000 +0 -1.70000000 +0
C -1.32475017 +1 0.00000000 +0 -1.70000000 +0
H 0.56943718 +0 0.92003440 +1 -1.70000000 +0
H 0.56843246 +0 -0.92055860 +0 -1.70118169 +0
H -1.89318263 +0 0.92055860 +0 -1.69881831 +0
H -1.89415942 +0 -0.91920280 +0 -1.70055468 +0
C 0.00000000 +0 0.00000000 +0 2.36672993 +0
O 0.00000000 +0 0.00000000 +0 1.15807200 +0
C 0.83344250 +0 0.98385869 +0 3.16244638 +0
C -0.83143374 +0 -0.98227592 +0 3.16411187 +0
H 1.55333473 +0 0.44604122 +0 3.78383560 +0
H -0.19511863 +0 -1.56171330 +0 3.83600503 +0
H 0.19942672 +0 1.55915615 +0 3.83998961 +0
H 1.36083534 +0 1.65499368 +0 2.49209377 +0
H -1.36272353 +0 -1.65297144 +0 2.49378904 +0
H -1.54782366 +0 -0.44709118 +0 3.79017237 +0