Accuracy

gec2s2br (kadkop)   4255 GeC2S2Br (KADKOP)

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    #  Species Formula
  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
  4262 Bromine (Geo)Br2
  4263 BromineBr2
  4264 Lithium bromide, dimer (Geo)Li2Br2
  4265 Lithium bromide, dimerLi2Br2


ΔHf: -46.1 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
GeC2S2Br (KADKOP)
 H=-46.1 HR=PW91D
 Ge     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.43627192 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.22878458 +1   92.4771600 +1    0.0000000 +0     1     2     0
  C     1.91642900 +1   99.3523628 +1  119.4590971 +1     1     2     3
  C     1.91766851 +1   99.5773974 +1  121.0230786 +1     1     2     4
  C     1.78133417 +1   95.9493604 +1 -179.5815742 +1     3     1     2
  C     2.45022332 +1   89.6655958 +1  179.8242499 +1     6     3     1
  C     2.43174800 +1  151.1994422 +1   -0.2992664 +1     6     3     7
  H     1.09267125 +1  110.7792266 +1  176.0460570 +1     4     1     2
  H     1.09326954 +1  108.8720556 +1 -120.1282166 +1     4     1     9
  H     1.09195428 +1  109.8812826 +1 -119.6994347 +1     4     1    10
  H     1.09156613 +1  109.9497031 +1   72.1134808 +1     5     1     2
  H     1.09270845 +1  110.5631005 +1  120.5010666 +1     5     1    12
  H     1.10313928 +1  138.6705749 +1  179.4420423 +1     7     6     3
  H     1.10889587 +1   96.2043580 +1 -124.9269770 +1     7     6    14
  H     1.10882880 +1   96.5781197 +1 -109.5226550 +1     7     6    15
  H     1.10122415 +1  139.5867390 +1    1.1411942 +1     8     6     3
  H     1.10965515 +1   95.5353399 +1 -126.3073049 +1     8     6    17
  H     1.10983323 +1   95.1969950 +1 -108.1467188 +1     8     6    18
  H     1.09338295 +1  108.9961513 +1  119.8707610 +1     5     1    13
  S     1.69137853 +1  114.9694062 +1 -179.6305870 +1     6     3     8
  N     1.32799243 +1  119.9838813 +1  179.8572233 +1     6     3    21