|
SHIFT=80 PM7 Tantalum(V) oxide tribromide D=1.372 DR=PW91D H=-193.2 HR=PW91D O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Ta 1.66841241 +1 0.0000000 +0 0.0000000 +0 1 0 0 Br 2.57897415 +1 95.9432737 +1 0.0000000 +0 2 1 0 Br 2.57907298 +1 95.9609931 +1 119.9266417 +1 2 1 3 Br 2.57894602 +1 95.9400919 +1 119.9543865 +1 2 1 4