Accuracy

as(iii)br5(2-) (coddee)   4437 As(III)Br5(2-) (CODDEE)

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    #  Species Formula
  4427 Sulfur hexabromide (Geo)SBr6
  4428 Titanium(IV) hexabromide (Geo)TiBr6
  4429 Vanadium(V) hexabromide (Geo)VBr6
  4430 Cr(III)Br6(3-) (YIBWOV) (Geo)CrBr6
  4431 Gallium tribromide, dimer (Geo)Ga2Br6
  4432 Ge2Br6C (COJLOC) (Geo)C3H4O2Ge2Br6
  4433 Ge2Br6C (COJLOC)C3H4O2Ge2Br6
  4434 SeBr6(=)SeBr6
  4435 SeBr6(=) (Geo)SeBr6
  4436 As(III)Br5(2-) (CODDEE) (Geo)As2Br8
  4437 As(III)Br5(2-) (CODDEE) As2Br8
  4438 Cu(II)4Br10(2-) (CIVNAW10) (Geo)Cu4Br10
  4439 Cu(II)4Br10(2-) (CIVNAW10)Cu4Br10
  4440 Cu(II)4Br10(2-) (CIVNAW10)Cu4Br10
  4441 Krypton, atomKr
  4442 Krypton Lithium, cation (Geo)LiKr
  4443 Krypton fluoride anion (Geo)FKr
  4444 Krypton sodium, cation (Geo)NaKr
  4445 Krypton chloride, anion (Geo)ClKr
  4446 Krypton potassium cation (Geo)KKr
  4447 Krypton bromide, anion (Geo)BrKr


ΔHf: -207.6 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.
  
 CHARGE=-2 PULAY PM7
As(III)Br5(2-) (CODDEE)
 H=-207.6 HR=PW91D
 As     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     3.91710979 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.39393246 +1   94.0972489 +1    0.0000000 +0     1     2     0
 Br     2.46608402 +1  132.0414964 +1  100.8149250 +1     1     2     3
 Br     2.65547926 +1   42.2032049 +1   88.6831755 +1     2     1     3
 Br     2.47213431 +1  132.6274408 +1 -170.4941837 +1     2     1     5
 Br     2.39311435 +1   91.5142684 +1  -98.3724984 +1     2     1     6
 Br     2.46587504 +1  132.5848903 +1  -98.7175342 +1     2     1     7
 Br     2.65441147 +1   42.1844529 +1  -12.1393798 +1     1     2     4
 Br     2.46999900 +1  132.2942960 +1  170.4345705 +1     1     2     9