Accuracy

bi(iii)s4c (benxun)   8197 Bi(III)S4C (BENXUN)

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    #  Species Formula
  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
  8206 Diethyl bismuth chloride (Geo)C4H10ClBi
  8207 Bi(III)N2CCl2 (EDIGED) (Geo)C11H11N2Cl2Bi


ΔHf: -10.8 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)S4C (BENXUN)
 H=-10.8 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.78612729 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.91254101 +1   64.0193911 +1    0.0000000 +0     1     2     0
  C     2.28138327 +1   93.0782814 +1   87.8092183 +1     1     2     3
  S     2.91426879 +1  150.9484819 +1   91.7586543 +1     1     2     4
  O     2.51485822 +1  117.4060877 +1   -1.0719242 +1     2     1     3
  O     2.69510736 +1  107.7101713 +1    1.2744423 +1     5     1     2
  C     1.31861740 +1   40.5254453 +1    0.9081537 +1     6     2     1
  C     1.43153293 +1  160.3851085 +1   -0.5611300 +1     6     2     8
  C     1.31853442 +1   30.3041869 +1    0.9977599 +1     7     5     1
  C     1.43153590 +1   89.5522988 +1 -179.6557931 +1     7     5    10
  C     1.39014342 +1  116.4135777 +1 -136.3145771 +1     4     1     2
  C     1.39658528 +1  119.0066296 +1 -179.9964404 +1    12     4     1
  C     1.39362915 +1  120.2373297 +1    0.0195631 +1    13    12     4
  C     1.39290552 +1  119.9398154 +1    0.0283477 +1    14    13    12
  C     1.39730282 +1  120.3056851 +1   -0.0314885 +1    15    14    13
  H     1.09522058 +1  110.9279534 +1   62.6256039 +1     9     6     2
  H     1.09553121 +1  110.8886135 +1 -124.2391615 +1     9     6    17
  H     1.09865126 +1  101.7663987 +1 -117.9028813 +1     9     6    18
  H     1.09517633 +1  110.9617087 +1  -61.8224888 +1    11     7     5
  H     1.09557580 +1  110.8701991 +1  124.2329791 +1    11     7    20
  H     1.09866248 +1  101.7552472 +1  117.8827901 +1    11     7    21
  H     1.09119916 +1  122.6426436 +1  179.9996197 +1    12     4    13
  H     1.08742498 +1  119.7664998 +1  179.9776600 +1    13    12    14
  H     1.08746710 +1  119.9905218 +1  179.9666601 +1    14    13    15
  H     1.08772875 +1  120.0175930 +1 -179.9931336 +1    15    14    16
  H     1.09106181 +1  118.4912358 +1  179.9813567 +1    16    15    14
  S     1.73856468 +1  109.9470510 +1  179.7097374 +1    10     7     5