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

ti_psbrir   5957 Titanium PH2 SH Br I (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5947 GeO2I (IACGER) (Geo)C5H7O2GeI
  5948 GeO2I (IACGER)C5H7O2GeI
  5949 GeC2S2I (KADKUV) (Geo)C5H12NS2GeI
  5950 GeC2S2I (KADKUV)C5H12NS2GeI
  5951 As(V)IC2As(+) (FARRAR) (Geo)C4H12As2I
  5952 As(V)IC2As(+) (FARRAR)C4H12As2I
  5953 Iodine bromide (Geo)BrI
  5954 Iodine bromideBrI
  5955 1-Bromo-4-iodobutadieneC4H4BrI
  5956 1-Bromo-4-iodobutadiene (Geo)C4H4BrI
  5957 Titanium PH2 SH Br I (Geo) H3PSTiBrI
  5958 Titanium C Cl Br I (Geo)CH3ClTiBrI
  5959 V(V)(CH3)BrClFI (Geo)CH3FClVBrI
  5960 Rubidium iodide (Geo)RbI
  5961 Rubidium iodideRbI
  5962 Strontium iodideSrI
  5963 Sr(II)(H2O)5.IH10O5SrI
  5964 Sr(II)(H2O)5.I (Geo)H10O5SrI
  5965 Yttrium(I) monoiodide (Geo)YI
  5966 Yttrium(I) iodideYI
  5967 Zirconium(I) iodide (Geo)ZrI


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 PM7
Titanium PH2 SH Br I
 <Ti-P> <Ti-S><> <Ti-I><><> <Ti-Br> GR=B88_LYP
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     2.46800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.31400000 +1   90.5859864 +1    0.0000000 +0     1     2     0
  I     2.60500000 +1  100.0637229 +1 -114.4911549 +1     1     2     3
 Br     2.37600000 +1   94.1623829 +1  141.3378020 +1     1     2     3
  H     1.46936154 +1  128.6673120 +1   14.0820797 +1     2     1     3
  H     1.47445876 +1  127.3985287 +1 -174.8599673 +1     2     1     3
  H     1.35198047 +1  105.6716669 +1  -93.5269131 +1     3     1     2