|
|
Dipole: 0.4 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.: 8.7 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.
Molybdenum(VI) difluoride dioxide I=8.68 IR=PW91D D=0.44 DR=PW91D Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 F 1.85530912 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 1.67828911 +1 107.2577943 +1 0.0000000 +0 1 2 0 0.0000 O 1.67815765 +1 107.3723452 +1 116.9338742 +1 1 2 3 0.0000 F 1.85539095 +1 117.2730867 +1 121.3545762 +1 1 2 4 0.0000