Accuracy

geo3br (buwcur)   4251 GeO3Br (BUWCUR)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4241 Zn(II)N4Br(+) (DAEAZN) (Geo)C12H30N4ZnBr
  4242 Zn(II)N4Br(+) (DAEAZN)C12H30N4ZnBr
  4243 Gallium bromide (Geo)GaBr
  4244 Gallium bromideGaBr
  4245 Germanium bromideGeBr
  4246 BromogermaneH3GeBr
  4247 Bromogermane (Geo)H3GeBr
  4248 Bromotrimethylgermane (Geo)C3H9GeBr
  4249 TrimethylbromogermaneC3H9GeBr
  4250 GeO3Br (BUWCUR) (Geo)C6H12NO3GeBr
  4251 GeO3Br (BUWCUR) C6H12NO3GeBr
  4252 GeO4Br(-) (CUTLAE) (Geo)C12H8O4GeBr
  4253 GeO4Br(-) (CUTLAE)C12H8O4GeBr
  4254 GeC2S2Br (KADKOP) (Geo)C5H12NS2GeBr
  4255 GeC2S2Br (KADKOP)C5H12NS2GeBr
  4256 As(III)C2Br (BROPAR) (Geo)C12H10AsBr
  4257 As(III)C2Br (BROPAR)C12H10AsBr
  4258 As(III)BrS2(+) (EDTCAS) (Geo)C5H10NS2AsBr
  4259 As(III)BrS2(+) (EDTCAS)C5H10NS2AsBr
  4260 Et3SeBrC6H15SeBr
  4261 Bromine, cation (Br2(+))Br2


ΔHf: -162.9 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.
  
 PM7
GeO3Br (BUWCUR)
 H=-162.9 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ge     2.29229878 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.71384389 +1   94.5161249 +1    0.0000000 +0     2     1     0
  N     2.11649223 +1   85.4527888 +1 -179.9739464 +1     2     3     1
  C     1.37454899 +1  120.3461328 +1  170.4020737 +1     3     2     1
  C     1.48197979 +1  105.2979923 +1  -13.1192417 +1     4     2     3
  C     2.43727301 +1   71.8452599 +1  137.9487392 +1     4     2     6
  C     1.56040523 +1   35.6778550 +1 -151.0439464 +1     7     4     2
  C     2.43730205 +1   71.8483448 +1  120.0512010 +1     4     2     7
  C     1.48196750 +1  105.3226707 +1  -18.0123658 +1     4     2     9
  H     1.10717271 +1  108.2480272 +1  -92.7037824 +1     5     3     2
  H     1.10780643 +1  105.5321427 +1 -117.9816486 +1     5     3    11
  H     1.11111266 +1  109.9192444 +1  -89.0251988 +1     6     4     2
  H     1.10418053 +1  112.9530394 +1 -120.0832068 +1     6     4    13
  H     1.10720687 +1  103.2110026 +1 -108.1940361 +1     7     4     8
  H     1.10782008 +1  141.1494169 +1  148.8874689 +1     7     4    15
  H     1.10413556 +1  111.2176783 +1 -123.4044118 +1     8     7     4
  H     1.11125996 +1  108.7374502 +1 -118.2368219 +1     8     7    17
  H     1.10773006 +1  141.1926726 +1 -110.3567481 +1     9     4     2
  H     1.10704877 +1  103.1529581 +1 -148.8990196 +1     9     4    19
  H     1.11118521 +1  109.9063578 +1  -88.9629440 +1    10     4     2
  H     1.10405937 +1  112.9554219 +1 -120.1337568 +1    10     4    21
  O     1.37438570 +1   81.5096936 +1  104.2391862 +1     7     4    16
  O     1.37453875 +1   81.5180011 +1 -106.8617152 +1     9     4    20