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

ti(ii)(nh3)6   2897 Ti(II)(NH3)6

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2887 Bicyclopentadienyl biphenyl titaniumC22H20Ti
  2888 Ti(Cp)2(CH2C6H5)2C24H24Ti
  2889 Ti(Cp)2(m-Tol)2C24H24Ti
  2890 Ti(Cp)2(p-Tol)2C24H24Ti
  2891 Ti(IV)C13 (KORFIG) (Geo)C24H38Ti
  2892 Tetrabenzyl titaniumC28H28Ti
  2893 Ti(CH2C6H5)4C28H28Ti
  2894 Ti(NH2)4 (Geo)H8N4Ti
  2895 Ti(NHMe)4 (Geo)C4H16N4Ti
  2896 Titanium tetra(diethylamine)C16H40N4Ti
  2897 Ti(II)(NH3)6 H18N6Ti
  2898 Ti(II)(NH3)6 (Geo)H18N6Ti
  2899 Ti(III)(CN)6 2T2gC6N6Ti
  2900 Titanium monoxideOTi
  2901 Titanium dioxideO2Ti
  2902 Ti(Cp)2(OC6H5)2C22H20O2Ti
  2903 Ti(Cp)2(2-MeC6H4O)2C24H24O2Ti
  2904 Ti(Cp)2(3-MeC6H4O)2C24H24O2Ti
  2905 Ti(Cp)2(4-MeC6H4O)2C24H24O2Ti
  2906 Ti(Cp)2(4-MeOC6H4)2C24H24O2Ti
  2907 Titanium tetraisopropoxideC12H28O4Ti


ΔHf: 251.2 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.
  
 UHF CHARGE=2 SHIFT=80 PM7
Ti(II)(NH3)6
 H=251.2 HR=PW91D
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.35131513 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.35408657 +1   78.2134374 +1    0.0000000 +0     1     2     0
  N     2.43339558 +1  100.5840996 +1 -173.4530867 +1     1     3     2
  N     2.42970686 +1  101.3450300 +1 -173.1322042 +1     1     2     3
  N     2.35179974 +1   94.9725286 +1  -80.2316639 +1     1     2     5
  H     1.01885362 +1  112.5658649 +1   46.1977004 +1     6     1     2
  H     1.02300236 +1  105.3999609 +1 -115.8085624 +1     6     1     7
  H     1.02022358 +1  105.2566808 +1    9.4579354 +1     5     1     2
  H     1.01642201 +1  114.2637514 +1 -116.2139634 +1     5     1     9
  H     1.01987484 +1  104.8174771 +1    2.8474262 +1     4     1     3
  H     1.01538110 +1  117.0712209 +1  117.3101054 +1     4     1    11
  H     1.02290564 +1  106.3151967 +1 -177.2968321 +1     3     1     2
  H     1.02144495 +1  113.3960445 +1 -115.9701703 +1     3     1    13
  H     1.02102578 +1  114.4839316 +1   62.9520296 +1     2     1     3
  H     1.02021779 +1  117.5083122 +1 -125.6731583 +1     2     1    15
  N     2.35200017 +1  106.8415495 +1  161.7575394 +1     1     2     6
  H     1.01776170 +1  115.0787032 +1  143.8005400 +1    17     1     2
  H     1.02369619 +1  103.6846310 +1 -115.7729006 +1    17     1    18
  H     1.02347204 +1  105.9231913 +1 -118.1795961 +1     2     1    16
  H     1.02010855 +1  118.2379355 +1 -125.1491899 +1     3     1    14
  H     1.01612750 +1  115.4714109 +1  125.8468721 +1     4     1    12
  H     1.01555171 +1  117.8528194 +1 -125.4859045 +1     5     1    10
  H     1.01720848 +1  119.0803839 +1 -118.5349875 +1     6     1     8
  H     1.01722397 +1  117.9403049 +1 -116.6720195 +1    17     1    19