Accuracy
Tc(VI)NBr4(-) (DANNIP)
5004 Tc(VI)NBr4(-) (DANNIP)
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Geometry predicted using PM7
ΔHf: -83.9 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.
UHF CHARGE=-1 PM7
Tc(VI)NBr4(-) (DANNIP)
H=-83.9 HR=PW91D
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.75230779 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.50290675 +1 101.6239700 +1 0.0000000 +0 1 2 0
Br 2.50291139 +1 101.5925040 +1 90.0015524 +1 1 2 3
Br 2.50292516 +1 101.5884592 +1 90.0015115 +1 1 2 4
Br 2.50292109 +1 101.6209495 +1 90.0037367 +1 1 2 5