Accuracy
mg(ii)o4(2plus) (insmgc)
1763 Mg(II)O4(2+) (INSMGC)
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Geometry predicted using PM7
ΔHf: 104.2 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.
CHARGE=2 PM7
Mg(II)O4(2+) (INSMGC)
H=104.2 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.01036144 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.01069624 +1 108.3710229 +1 0.0000000 +0 1 2 0
O 2.01021023 +1 110.2899207 +1 -121.8312828 +1 1 2 3
H 0.97215073 +1 126.3497232 +1 -39.5624207 +1 2 1 3
H 0.97298467 +1 125.5200124 +1 137.5612149 +1 3 1 2
H 0.97198475 +1 126.5427585 +1 179.1031982 +1 3 1 6
H 0.97289676 +1 125.8179771 +1 91.3484087 +1 4 1 2
H 0.97144436 +1 126.1610996 +1 179.6531149 +1 4 1 8
H 3.46988158 +1 80.0528532 +1 -31.7134081 +1 9 4 1
O 0.97202801 +1 77.4294807 +1 52.1760775 +1 10 9 4
H 0.97293128 +1 125.6685444 +1 179.5816516 +1 2 1 5
H 0.97331691 +1 107.8454907 +1 142.2457347 +1 11 10 9