PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
copper(iii) oxide iodide
5938 Copper(III) oxide iodide
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Dipole: 3.0 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.: 6.3 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
Copper(III) oxide iodide
I=6.31 IR=PW91D D=3.04 DR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.61255804 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.78575867 +1 44.4967787 +1 0.0000000 +0 1 2 0