|
PULAY SHIFT=80 PM7 Iron(VI) dibromide dioxide I=7.22 IR=PW91D D=2.52 DR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Br 2.45435170 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 1.57570599 +1 91.6322629 +1 0.0000000 +0 1 2 0 O 1.57562358 +1 91.7009463 +1 -179.9859129 +1 1 2 3 Br 3.54128733 +1 41.5430730 +1 90.2677482 +1 1 2 4