Accuracy

bi(iii)s4br3 (kigdin)   8227 Bi(III)S4Br3 (KIGDIN)

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    #  Species Formula
  8217 BiCl6(-)Cl6Bi
  8218 BiCl6(-) (Geo)Cl6Bi
  8219 Bi(III)Cl6(3-) (ACAYAF) (Geo)Cl6Bi
  8220 Bi(III)Cl6(3-) (ACAYAF)Cl6Bi
  8221 Bismuth selenideSeBi
  8222 Bi(III)CN2Br2 (BIMHUA) (Geo)C16H15N2Br2Bi
  8223 Bi(III)CN2Br2 (BIMHUA)C16H15N2Br2Bi
  8224 Bismuth tribromide (Geo)Br3Bi
  8225 Bismuth tribromideBr3Bi
  8226 Bi(III)S4Br3 (KIGDIN) (Geo)C8H20S4Br3Bi
  8227 Bi(III)S4Br3 (KIGDIN) C8H20S4Br3Bi
  8228 Bi(III)Br6(3-) (DEJLUZ) (Geo)Br6Bi
  8229 Bi(III)Br6(3-) (DEJLUZ)Br6Bi
  8230 Bi(III)Cl2I2(-) (JAJFEG) (Geo)Cl2I2Bi
  8231 Bi(III)Cl2I2(-) (JAJFEG)Cl2I2Bi
  8232 Bismuth triiodide (Geo)I3Bi
  8233 Bismuth triiodideI3Bi
  8234 Bi(III)N3I3 (BIMCUV) (Geo)C15H15N3I3Bi
  8235 Bi(III)N3I3 (BIMCUV)C15H15N3I3Bi
  8236 Bi(III)I4(-) (PICIBI) (Geo)I4Bi
  8237 Bi(III)I4(-) (PICIBI)I4Bi


ΔHf: -86.8 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
Bi(III)S4Br3 (KIGDIN)
 H=-86.8 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.75110386 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.79979404 +1   99.3211651 +1    0.0000000 +0     1     2     0
  S     2.91800369 +1   74.8536186 +1   88.5516097 +1     1     2     3
  S     3.02417741 +1  145.8647478 +1    8.1819332 +1     1     2     4
  S     3.02140212 +1  145.2492609 +1  174.9965851 +1     1     2     5
  S     2.92292265 +1   73.9479244 +1    0.6803890 +1     1     2     6
  C     1.81420913 +1  105.2872548 +1  -68.4847027 +1     4     1     2
  C     1.83894774 +1  109.1942526 +1 -107.8289506 +1     4     1     8
  C     1.51334156 +1  111.5975155 +1  -41.5823802 +1     9     4     1
  C     1.81361913 +1  109.9301574 +1 -100.7559911 +1     5     1     2
  C     1.81396201 +1  109.6476743 +1  -89.0075683 +1     6     1     2
  C     1.82980913 +1  103.8488265 +1  110.1456835 +1     6     1    12
  C     1.51378941 +1  114.0608949 +1  -51.1022871 +1    13     6     1
  C     1.81324079 +1  105.1423378 +1   74.5405897 +1     7     1     2
  H     1.09816175 +1  113.7515768 +1  -53.0897311 +1     8     4     1
  H     1.10390454 +1  108.9645594 +1  118.3957352 +1     8     4    16
  H     1.09416648 +1  111.7759056 +1  118.4089174 +1     8     4    17
  H     1.10682283 +1  110.7363082 +1  125.1769965 +1     9     4    10
  H     1.11060427 +1  107.4514232 +1  114.3551777 +1     9     4    19
  H     1.11483925 +1  112.0348843 +1  -54.6914824 +1    10     9     4
  H     1.10835855 +1  110.0872521 +1 -116.2979175 +1    10     9    21
  H     1.10217812 +1  108.4493332 +1  -65.4249354 +1    11     5     1
  H     1.09657111 +1  113.4583146 +1  117.6999637 +1    11     5    23
  H     1.09313562 +1  112.0014799 +1  123.4145754 +1    11     5    24
  H     1.10229965 +1  108.2121733 +1  -68.3048750 +1    12     6     1
  H     1.09712487 +1  113.3955226 +1  117.7144684 +1    12     6    26
  H     1.09288754 +1  112.1242522 +1  123.5003658 +1    12     6    27
  H     1.11322766 +1  105.9042591 +1  123.5758857 +1    13     6    14
  H     1.10823219 +1  109.2414774 +1  112.6018433 +1    13     6    29
  H     1.11110077 +1  111.6621017 +1  -60.1549152 +1    14    13     6
  H     1.10951958 +1  109.9348593 +1 -115.8702796 +1    14    13    31
  H     1.09744204 +1  113.7455676 +1   60.9493214 +1    15     7     1
  H     1.09435521 +1  111.6350675 +1  123.1128017 +1    15     7    33
  H     1.10413000 +1  109.0897397 +1  118.4762771 +1    15     7    34
 Br     2.74420420 +1   96.5242879 +1  -93.5242915 +1     1     2     7