|
PM7 Titanium(IV) oxide diiodide I=6.67 IR=PW91D D=2.72 DR=PW91D Ti 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 I 2.71435602 +1 0.0000000 +0 0.0000000 +0 1 0 0 I 2.71325663 +1 136.6788942 +1 0.0000000 +0 1 2 0 O 1.65420971 +1 111.8315956 +1 179.4393350 +1 1 2 3