Accuracy

bi(iii)n3s3 (femwoj)   8195 Bi(III)N3S3 (FEMWOJ)

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    #  Species Formula
  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
  8204 Dimethyl bismuth chloride (Geo)C2H6ClBi
  8205 Diethyl bismuth chlorideC4H10ClBi


ΔHf: 4.1 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
Bi(III)N3S3 (FEMWOJ)
 H=4.1 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.69261837 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.70614598 +1   74.6209308 +1    0.0000000 +0     1     2     0
  S     2.69085630 +1   94.0085181 +1   85.3536609 +1     1     2     3
  N     2.71788694 +1   85.0245147 +1  168.2226062 +1     1     2     4
  N     2.69953970 +1  167.7026455 +1 -144.1666163 +1     1     2     5
  C     1.84113315 +1  101.0536142 +1    7.2387958 +1     2     1     3
  C     1.49091592 +1  107.8941716 +1   22.8967853 +1     3     1     2
  C     2.47704445 +1   85.2837402 +1  -84.1372099 +1     5     1     2
  C     1.49010359 +1  109.6173397 +1  -26.1234914 +1     5     1     9
  C     1.49074768 +1  108.6897063 +1   -4.7505336 +1     6     1     2
  H     1.10260538 +1  109.0211629 +1   85.2556599 +1     7     2     1
  H     1.10664115 +1  105.9488280 +1  114.6246120 +1     7     2    12
  H     1.11763637 +1  108.5784953 +1   67.0191729 +1     8     3     1
  H     1.11284166 +1  111.3004664 +1  116.4593529 +1     8     3    14
  H     1.10545584 +1  144.3170089 +1 -144.7302919 +1     9     5     1
  H     1.10618371 +1   90.0186725 +1 -119.2491590 +1     9     5    16
  H     1.11363851 +1  111.2368995 +1  170.9214808 +1    10     5     1
  H     1.11351900 +1  108.6165100 +1  116.5961821 +1    10     5    18
  H     2.18334681 +1   93.2062247 +1  -75.1981784 +1    11     6     1
  H     1.11719019 +1  108.6893706 +1  144.4096973 +1    11     6    20
  H     1.11261135 +1  111.2902431 +1  116.5800749 +1    11     6    21
  H     1.01342591 +1  107.6877177 +1  119.6220860 +1     3     1     8
  H     1.01169926 +1  110.7376236 +1  118.5625660 +1     3     1    23
  H     1.01637472 +1  103.4154853 +1  118.3447310 +1     5     1    10
  H     1.01089585 +1  112.9770023 +1  117.0631325 +1     5     1    25
  H     1.01393775 +1  106.8397612 +1  119.6620882 +1     6     1    11
  H     1.01141320 +1  110.5406234 +1  118.0686698 +1     6     1    27
  C     1.10249095 +1   40.7557588 +1  129.0789489 +1    20    11     6
  H     1.10620040 +1  106.8869190 +1  120.1170654 +1    29    20    11
  S     1.83862891 +1   97.3624319 +1 -109.1923593 +1     9     5    17