Accuracy
nb(iv)br6 2t2g
4790 Nb(IV)Br6 2T2g
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Geometry predicted using PM7
For electronic state 1,2,T2G
ΔHf: 0.0 kcal/mol, REF: Presumed ground state.
ALLVECS MECI SHIFT=80 SYMMETRY CHARGE=-2 OPEN(1,9) PULAY PM7
Nb(IV)Br6 2T2g
ROOT=1,2,T2G H=0 HR=GS
Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.57578860 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.57578860 +1 90.0000000 +1 0.0000000 +0 1 2 0
Br 2.57578860 +1 90.0000000 +1 180.0000000 +1 1 2 3
Br 2.57578860 +1 180.0000000 +1 0.0000000 +1 1 2 3
Br 2.57578860 +1 90.0000000 +1 90.0000000 +1 1 2 3
Br 2.57578860 +1 90.0000000 +1 -90.0000000 +1 1 2 3
2 1 3 4 5 6 7