PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
chromium(vi) dichloride dioxide
3212 Chromium(VI) dichloride dioxide
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Dipole: 0.8 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.: 8.4 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.
SYMMETRY PM7
Chromium(VI) dichloride dioxide
I=8.45 IR=PW91D D=0.76 DR=PW91D
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.04352244 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.58846719 +1 108.5383992 +1 0.0000000 +0 1 2 0
O 1.58846719 +0 108.5456587 +1 126.2433495 +1 1 2 3
Cl 2.04352244 +0 106.8037692 +1 116.9628023 +1 1 2 4