PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
iron(vi) difluoride dioxide
3397 Iron(VI) difluoride dioxide
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Dipole: 1.6 Debye, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 8.3 eV, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Iron(VI) difluoride dioxide
I=8.31 IR=PW91D D=1.60 DR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.63712936 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.59672547 +1 90.9662937 +1 0.0000000 +0 1 2 0
O 1.59696162 +1 170.9197807 +1 179.8190380 +1 1 2 3
F 1.63738459 +1 80.0576849 +1 -179.9845740 +1 1 2 3