PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
chromium(vi) difluoride dioxide
3189 Chromium(VI) difluoride dioxide
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Dipole: 0.0 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.: 9.0 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
Chromium(VI) difluoride dioxide
I=8.98 IR=PW91D D=0.02 DR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.65998130 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.58796319 +1 102.4214723 +1 0.0000000 +0 1 2 0
O 1.58809564 +1 102.6209641 +1 113.9706170 +1 1 2 3
F 1.66087841 +1 136.0549286 +1 122.8445709 +1 1 2 4