PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cobalt(iii) oxide fluoride
3478 Cobalt(III) oxide fluoride
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ΔHf: -21.7 kcal/mol, 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.
Dipole: 0.2 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.: 7.3 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.
UHF PM7
Cobalt(III) oxide fluoride
I=7.29 IR=PW91D D=0.16 DR=PW91D H=-21.7 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.55585691 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.67842352 +1 179.9584406 +1 180.0000000 +0 1 2 0