Accuracy

Cr(II)Br4O2(2-) (CAGCIW)   4397 Cr(II)Br4O2(2-) (CAGCIW)

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    #  Species Formula
  4387 Titanium tetrabromideTiBr4
  4388 vanadium(V) tetrabromide (Geo)VBr4
  4389 vanadium(V) tetrabromideVBr4
  4390 Vanadium(IV) bromideVBr4
  4391 Vanadium(IV) bromide (Geo)VBr4
  4392 V(V)Br4O(-) (BEVXIJ) (Geo)OVBr4
  4393 V(V)Br4O(-) (BEVXIJ)OVBr4
  4394 V2Br4V2Br4
  4395 V2Br4 (Geo)V2Br4
  4396 Cr(II)Br4O2(2-) (CAGCIW) (Geo)C4H8O4CrBr4
  4397 Cr(II)Br4O2(2-) (CAGCIW) C4H8O4CrBr4
  4398 Mn(II)Br4 (=) (PYDMNB) (Geo)MnBr4
  4399 Fe(III)Br4(-) (EPYMBF) (Geo)FeBr4
  4400 Fe(III)Br4(-) (EPYMBF)FeBr4
  4401 Iron dibromide, dimerFe2Br4
  4402 Co(II)Br4(2-) (BPYRBC10) (Geo)CoBr4
  4403 Cobalt(II) tetrabromide (Geo)CoBr4
  4404 Nickel(II) tetrabromide D4h (Geo)NiBr4
  4405 Nickel(II) tetrabromide D4hNiBr4
  4406 Cu(II)Br4(2-) (AHUVUU) (Geo)CuBr4
  4407 Cu(II)Br4(2-) (AHUVUU)CuBr4


ΔHf: -315.2 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 QUINTET CHARGE=-2 PM7
Cr(II)Br4O2(2-) (CAGCIW)
 H=-315.2 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cr     2.53189973 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     6.12671313 +1   90.9787684 +1    0.0000000 +0     2     1     0
  C     2.91893462 +1   90.5458549 +1 -149.1160943 +1     2     1     3
  O     1.27982540 +1  156.1950829 +1  -88.0788081 +1     4     2     1
  C     1.49892774 +1   88.1491282 +1 -179.8284232 +1     4     2     5
  O     1.25025109 +1   32.8755919 +1 -179.8473761 +1     4     2     6
  H     1.10506403 +1  110.9636863 +1  -58.1605045 +1     6     4     2
  H     1.09806550 +1  111.6761143 +1 -120.5527208 +1     6     4     8
  H     1.10561547 +1  110.6587917 +1 -120.2930038 +1     6     4     9
  H     1.15973662 +1  120.9104641 +1    0.3023129 +1     5     4     2
 Br     2.54491200 +1   89.0010876 +1 -179.8477220 +1     2     4     1
 Br     6.15669891 +1   89.3379802 +1  -24.0959541 +1     2     1     5
  O     1.98579158 +1   90.4087990 +1 -168.1950768 +1     2     1    13
  C     1.25114243 +1  126.5830231 +1   92.7580863 +1    14     2     1
  O     1.27903723 +1  123.2045626 +1 -122.3213932 +1    15    14     1
  C     1.49917037 +1  120.9914321 +1  179.5886853 +1    15    14    16
  H     1.16591127 +1  120.5049102 +1   -1.2758230 +1    16    15    14
  H     1.10596757 +1  110.7456800 +1   61.0054030 +1    17    15    14
  H     1.09801410 +1  111.6762275 +1  120.0617843 +1    17    15    19
  H     1.10489662 +1  110.9213730 +1  120.6699546 +1    17    15    20