Accuracy

scandium, dimer   2868 Scandium, dimer

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    #  Species Formula
  2858 Sc(III)N3Cl3 (NEZWEU) (Geo)C9H21N3Cl3Sc
  2859 Sc(III)N3Cl3 (NEZWEU)C9H21N3Cl3Sc
  2860 Sc(III)NCl3O2 (CORLAW) (Geo)C6H13NO2Cl3Sc
  2861 Sc(III)NCl3O2 (CORLAW)C6H13NO2Cl3Sc
  2862 Sc(III)Cl3O3 (TUVYAK) (Geo)H6O3Cl3Sc
  2863 Sc(III)Cl3O3 (TUVYAK)H6O3Cl3Sc
  2864 Sc(III)O3Cl3 (CORNIG) (Geo)C6H14O3Cl3Sc
  2865 Sc(III)O3Cl3 (CORNIG)C6H14O3Cl3Sc
  2866 Scandium(II) tetrachloride 2ECl4Sc
  2867 Scandium, dimer (Geo)Sc2
  2868 Scandium, dimer Sc2
  2869 Sc(III)2Cp4C2 (SIZNIY_a)C22H20Sc2
  2870 Sc(III)2Cp4C2 (SIZNIY) (Geo)C42H60Sc2
  2871 Sc(III)2O14 (TUVYEO) (Geo)H10N4O18Sc2
  2872 Sc2F4F4Sc2
  2873 Sc2F4 (Geo)F4Sc2
  2874 Sc(III)2Cp4Cl2 (DCCPSC) (Geo)C20H20Cl2Sc2
  2875 Sc(III)3Cp6F3 (DOFGAG) (Geo)C30H30F3Sc3
  2876 Sc(III)3Cp6F3 (DOFGAG)C30H30F3Sc3
  2877 Titanium, cationTi
  2878 Titanium, atomTi


ΔHf: 144.7 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.
  
 GEO-OK PM7
Scandium, dimer
 H=144.7 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Sc     3.02346986 +1    0.0000000 +0    0.0000000 +0     1     0     0