Accuracy

te(iv)s4br2 (bawfio)   5797 Te(IV)S4Br2 (BAWFIO)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  5787 Zinc tellurideZnTe
  5788 Germanium telluride (Geo)GeTe
  5789 Arsenic tellurideAsTe
  5790 Selenium tellurideSeTe
  5791 Et3TeBrC6H15BrTe
  5792 Et3TeBr (Geo)C6H15BrTe
  5793 Tellurium dibromide (Geo)Br2Te
  5794 Te(IV)C2Br2 (COQNOL) (Geo)C2H6Br2Te
  5795 Te(IV)C2Br2 (COQNOL)C2H6Br2Te
  5796 Te(IV)S4Br2 (BAWFIO) (Geo)C10H20N2S4Br2Te
  5797 Te(IV)S4Br2 (BAWFIO) C10H20N2S4Br2Te
  5798 Tellurium tetrabromide (Geo)Br4Te
  5799 Te(IV)Br6(2-) (CIXRIK) (Geo)Br6Te
  5800 Te(IV)Br6(2-) (CIXRIK)Br6Te
  5801 TeBr6(=)Br6Te
  5802 TeBr6(=) (Geo)Br6Te
  5803 Indium(I) telluride (Geo)In2Te
  5804 Tin telluride (Geo)SnTe
  5805 Tin tellurideSnTe
  5806 Tellurium, dimer (Geo)Te2
  5807 Bis(pentafluorotellurium)oxide (Geo)OF10Te2


ΔHf: -43.6 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
Te(IV)S4Br2 (BAWFIO)
 H=-43.6 HR=PW91D
 Te     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.57937606 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.58684238 +1   82.4944894 +1    0.0000000 +0     1     2     0
  S     2.46012328 +1   88.1609519 +1  -96.7115725 +1     1     2     3
  S     2.63047225 +1   82.1979942 +1  -69.8240968 +1     1     2     4
  C     1.79855131 +1   89.8341637 +1  -69.1682453 +1     4     1     2
  N     1.30461669 +1  123.9186466 +1  163.7701493 +1     6     4     1
  C     1.48281949 +1  122.4220838 +1   -6.5823519 +1     7     6     4
  C     1.48201305 +1  123.1395912 +1 -178.8652410 +1     7     6     8
  C     1.52655225 +1  110.6649560 +1   91.6893868 +1     8     7     6
  C     1.52713167 +1  110.3839193 +1   88.4035659 +1     9     7     6
  S     3.44462764 +1  104.0574653 +1  102.7987990 +1     1     2     5
  S     2.60112995 +1  159.9163585 +1   22.5971071 +1     1     2    12
  C     1.76750219 +1  103.8287667 +1  -13.9476660 +1    13     1     2
  N     1.32328918 +1  120.6667096 +1  156.2168025 +1    14    13     1
  C     1.48303523 +1  122.0968327 +1 -176.5988676 +1    15    14    13
  C     1.48135038 +1  122.8951702 +1  173.4746962 +1    15    14    16
  C     1.52721746 +1  111.7875088 +1   81.0919097 +1    16    15    14
  C     1.52742675 +1  111.7041796 +1  -83.5627453 +1    17    15    14
  H     1.11906288 +1  110.1867924 +1 -122.7203886 +1     8     7    10
  H     1.11487375 +1  108.6821014 +1 -115.2033620 +1     8     7    20
  H     1.11488026 +1  108.8380130 +1  121.8093669 +1     9     7    11
  H     1.11610341 +1  110.4974246 +1  115.4704580 +1     9     7    22
  H     1.10102839 +1  111.7875139 +1  -59.4027011 +1    10     8     7
  H     1.09539109 +1  112.4257202 +1  120.6208992 +1    10     8    24
  H     1.09805687 +1  110.6984053 +1  120.6547778 +1    10     8    25
  H     1.09661582 +1  112.3371038 +1   59.0018262 +1    11     9     7
  H     1.10138080 +1  111.8978075 +1 -120.1003616 +1    11     9    27
  H     1.09757508 +1  110.9059602 +1 -119.1385755 +1    11     9    28
  H     1.11504302 +1  108.6240222 +1  121.8711967 +1    16    15    18
  H     1.11834918 +1  109.8724277 +1  114.9232102 +1    16    15    30
  H     1.11556994 +1  108.5753361 +1 -121.7579504 +1    17    15    19
  H     1.11690013 +1  110.2704251 +1 -114.8041972 +1    17    15    32
  H     1.09582238 +1  112.2691157 +1   65.0673578 +1    18    16    15
  H     1.09797078 +1  110.7438064 +1  120.6679353 +1    18    16    34
  H     1.10120204 +1  112.4303078 +1  119.0493164 +1    18    16    35
  H     1.09750079 +1  110.7824689 +1  174.6743139 +1    19    17    15
  H     1.09630291 +1  112.2212875 +1  120.5254852 +1    19    17    37
  H     1.10039361 +1  112.2571262 +1  120.3276992 +1    19    17    38