Accuracy
iron trichloride, dimer
3439 Iron trichloride, dimer
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Geometry predicted using PM7
ΔHf: -156.4 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.
UHF PULAY FIELD=(0.01,0.02,0.03) PM7
Iron trichloride, dimer
H=-156.4 HR=NIST
XX 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Fe 1.80063797 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 1.60514721 +1 80.4060420 +1 0.0000000 +0 1 2 0
Fe 1.39517365 +1 179.8372618 +1 -149.6196291 +1 1 2 3
Cl 1.61334198 +1 143.7116223 +1 66.8747646 +1 1 3 2
Cl 2.05912285 +1 129.4906243 +1 115.8305699 +1 2 1 3
Cl 2.10592387 +1 72.9359595 +1 -100.9367622 +1 2 1 3
Cl 2.05024778 +1 114.1325205 +1 77.0527001 +1 4 1 3
Cl 2.10874693 +1 102.7918283 +1 -76.1877481 +1 4 1 3