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Dipole: 3.9 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.: 4.7 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(I) chloride I=4.68 IR=PW91D D=3.91 DR=PW91D Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 Cl 2.11257261 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000