PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tii
5900 TiI
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ΔHf: 65.5 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
OPEN(1,5) PM7
TiI
H=65.5 HR=NIST
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Ti 2.61355530 +1 0.0000000 +0 0.0000000 +0 1 0 0