PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

as(iii)br5(2-) (coddee)   4439 As(III)Br5(2-) (CODDEE)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4429 Sulfur hexabromide (Geo)SBr6
  4430 Titanium(IV) hexabromide (Geo)TiBr6
  4431 Vanadium(V) hexabromide (Geo)VBr6
  4432 Cr(III)Br6(3-) (YIBWOV) (Geo)CrBr6
  4433 Gallium tribromide, dimer (Geo)Ga2Br6
  4434 Ge2Br6C (COJLOC) (Geo)C3H4O2Ge2Br6
  4435 Ge2Br6C (COJLOC)C3H4O2Ge2Br6
  4436 SeBr6(=)SeBr6
  4437 SeBr6(=) (Geo)SeBr6
  4438 As(III)Br5(2-) (CODDEE) (Geo)As2Br8
  4439 As(III)Br5(2-) (CODDEE) As2Br8
  4440 Cu(II)4Br10(2-) (CIVNAW10) (Geo)Cu4Br10
  4441 Cu(II)4Br10(2-) (CIVNAW10)Cu4Br10
  4442 Cu(II)4Br10(2-) (CIVNAW10)Cu4Br10
  4443 Krypton, atomKr
  4444 Krypton Lithium, cation (Geo)LiKr
  4445 Krypton fluoride anion (Geo)FKr
  4446 Krypton sodium, cation (Geo)NaKr
  4447 Krypton chloride, anion (Geo)ClKr
  4448 Krypton potassium cation (Geo)KKr
  4449 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