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

Ti(IV)S6Cl (CSACTI)   2957 Ti(IV)S6Cl

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    #  Species Formula
  2947 Titanium(I) chloride (Geo)ClTi
  2948 Titanium(I) chlorideClTi
  2949 Bicyclopentadienyl methyl titanium chlorideC11H13ClTi
  2950 Ti(IV)ClC14 (RIRWUK) (Geo)C13H11ClTi
  2951 Ti(IV)ClC14C13H11ClTi
  2952 Bicyclopentadienyl phenyl titanium chlorideC16H15ClTi
  2953 TiCl(NH2)3 (Geo)H6N3ClTi
  2954 TiClOOClTi
  2955 Ti(III)Cp2ClP (DEWXEI) (Geo)C13H19PClTi
  2956 Ti(IV)S6Cl (CSACTI) (Geo)C6H9S6ClTi
  2957 Ti(IV)S6Cl C6H9S6ClTi
  2958 Titanium dichlorideCl2Ti
  2959 Bicyclopentadienyl titanium dichlorideC10H10Cl2Ti
  2960 Bicyclopentadienyl titanium dichloride (Geo)C10H10Cl2Ti
  2961 Ti(IV)Cp2Cl2 (CDCPTI) (Geo)C10H10Cl2Ti
  2962 Ti(IV)Cp2Cl2C10H10Cl2Ti
  2963 Ti(IV)Cl2Cp2 (BOZPIP) (Geo)C14H18Cl2Ti
  2964 TiCl2(NH2)2 (Geo)H4N2Cl2Ti
  2965 Titanium(IV) oxide dichloride (Geo)OCl2Ti
  2966 Titanium(IV) oxide dichlorideOCl2Ti
  2967 Ti(Cp)2(2-ClC6H4O)2C22H18O2Cl2Ti


ΔHf: -99.3 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
Ti(IV)S6Cl
 H=-99.3 HR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.20988906 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.51298295 +1  100.1513473 +1    0.0000000 +0     1     2     0
  S     2.43677949 +1  172.4433974 +1    1.3995505 +1     1     2     3
  S     2.51041610 +1   88.9519829 +1  -74.7394743 +1     1     2     4
  S     2.48726464 +1   93.9611911 +1  -69.8623106 +1     1     2     5
  S     2.48780912 +1   93.8713857 +1  -73.6490687 +1     1     2     6
  S     2.51203053 +1   88.8184711 +1  -69.7756592 +1     1     2     7
  C     1.69007765 +1   83.6994894 +1  179.7023940 +1     3     1     2
  C     1.47330178 +1  121.3177961 +1 -178.9610597 +1     9     3     1
  C     1.69034170 +1   84.4150964 +1  -81.1219879 +1     5     1     2
  C     1.47139703 +1  122.4822808 +1  158.1013520 +1    11     5     1
  C     1.69045637 +1   84.6583429 +1   81.5932125 +1     8     1     2
  C     1.47130705 +1  122.4706011 +1 -158.9584062 +1    13     8     1
  H     1.10473252 +1  113.8516788 +1  -19.9747369 +1    10     9     3
  H     1.10894265 +1  111.2343447 +1  119.7092575 +1    10     9    15
  H     1.10584051 +1  113.0853708 +1  118.9066316 +1    10     9    16
  H     1.10479244 +1  113.9105857 +1   13.4607627 +1    12    11     5
  H     1.10636911 +1  112.8049947 +1  121.4667678 +1    12    11    18
  H     1.10926884 +1  111.4535292 +1  118.7591971 +1    12    11    19
  H     1.10483370 +1  113.8737835 +1  -15.7522130 +1    14    13     8
  H     1.10941793 +1  111.3711683 +1  119.6441658 +1    14    13    21
  H     1.10613340 +1  112.9255973 +1  118.8005156 +1    14    13    22