PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

bi(iii)s4c (benxun)   8198 Bi(III)S4C (BENXUN)

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    #  Species Formula
  8188 Bismuth trifluorideF3Bi
  8189 BiF4(-)F4Bi
  8190 BiF4(-) (Geo)F4Bi
  8191 BiF6(-)F6Bi
  8192 BiF6(-) (Geo)F6Bi
  8193 Bi(III)N2S2(+) (FEMWUP) (Geo)C4H12N2S2Bi
  8194 Bi(III)N2S2(+) (FEMWUP)C4H12N2S2Bi
  8195 Bi(III)N3S3 (FEMWOJ) (Geo)C6H18N3S3Bi
  8196 Bi(III)N3S3 (FEMWOJ)C6H18N3S3Bi
  8197 Bi(III)S4C (BENXUN) (Geo)C10H11O2S4Bi
  8198 Bi(III)S4C (BENXUN) C10H11O2S4Bi
  8199 Bi(III)S6(3+) (CLBITU) (Geo)C6H24N12S6Bi
  8200 Bi(III)S6(3+) (CLBITU)C6H24N12S6Bi
  8201 Bi(III)S6 (FEXMAW) (Geo)C6H9O3S6Bi
  8202 Bi(III)S6 (FEXMAW)C6H9O3S6Bi
  8203 Bismuth chlorideClBi
  8204 Dimethyl bismuth chlorideC2H6ClBi
  8205 Dimethyl bismuth chloride (Geo)C2H6ClBi
  8206 Diethyl bismuth chlorideC4H10ClBi
  8207 Diethyl bismuth chloride (Geo)C4H10ClBi
  8208 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