Accuracy

bi(iii)n2s2(plus) (femwup)   8193 Bi(III)N2S2(+) (FEMWUP)

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    #  Species Formula
  8183 Bismuth difluorideF2Bi
  8184 Bi(V)C2F3 (XULFUF) (Geo)C18H15F2Bi
  8185 Bi(V)C2F3 (XULFUF)C18H15F2Bi
  8186 Bismuth trifluoride (Geo)F3Bi
  8187 Bismuth trifluorideF3Bi
  8188 BiF4(-)F4Bi
  8189 BiF4(-) (Geo)F4Bi
  8190 BiF6(-)F6Bi
  8191 BiF6(-) (Geo)F6Bi
  8192 Bi(III)N2S2(+) (FEMWUP) (Geo)C4H12N2S2Bi
  8193 Bi(III)N2S2(+) (FEMWUP) C4H12N2S2Bi
  8194 Bi(III)N3S3 (FEMWOJ) (Geo)C6H18N3S3Bi
  8195 Bi(III)N3S3 (FEMWOJ)C6H18N3S3Bi
  8196 Bi(III)S4C (BENXUN) (Geo)C10H11O2S4Bi
  8197 Bi(III)S4C (BENXUN)C10H11O2S4Bi
  8198 Bi(III)S6(3+) (CLBITU) (Geo)C6H24N12S6Bi
  8199 Bi(III)S6(3+) (CLBITU)C6H24N12S6Bi
  8200 Bi(III)S6 (FEXMAW) (Geo)C6H9O3S6Bi
  8201 Bi(III)S6 (FEXMAW)C6H9O3S6Bi
  8202 Bismuth chlorideClBi
  8203 Dimethyl bismuth chlorideC2H6ClBi


ΔHf: 145.9 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.
  
 CHARGE=1 PM7
Bi(III)N2S2(+) (FEMWUP)
 H=145.9 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.65410086 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.49764461 +1   78.8158485 +1    0.0000000 +0     1     2     0
  C     1.50409431 +1  109.9716931 +1  -17.7463867 +1     3     1     2
  H     2.18966436 +1   95.6809427 +1   73.1096945 +1     4     3     1
  H     1.76885723 +1   65.5042797 +1 -160.9750781 +1     5     4     3
  H     1.02363935 +1  111.2598001 +1 -121.8127927 +1     3     1     4
  H     1.02343061 +1  109.0478916 +1 -117.6529989 +1     3     1     7
  H     1.11769897 +1  110.1653445 +1   97.2939350 +1     4     3     5
  H     1.11769894 +1  109.0300682 +1  115.3878401 +1     4     3     9
  S     2.65338651 +1   96.2777098 +1  -93.1740796 +1     1     2     3
  C     1.83802420 +1   97.0349225 +1 -102.2600472 +1    11     1     2
  C     1.52387388 +1  114.4807295 +1   39.8265350 +1    12    11     1
  N     1.50387619 +1  111.0130957 +1  -63.8135742 +1    13    12    11
  H     1.02393295 +1  109.7413513 +1  172.1055148 +1    14    13    12
  H     1.02369175 +1  109.8823286 +1  117.1509626 +1    14    13    15
  H     1.11791908 +1  109.6274842 +1 -121.9025227 +1    13    12    14
  H     1.11791980 +1  111.3300436 +1 -116.4800709 +1    13    12    17
  H     1.10855902 +1  109.7242347 +1 -126.2703245 +1    12    11    13
  H     1.11483502 +1  105.4580787 +1 -113.0652120 +1    12    11    19
  C     1.10875662 +1   40.3147179 +1   35.6762326 +1     5     4     6