Accuracy

Sc(III)NCl3O2 (CORLAW)   2861 Sc(III)NCl3O2 (CORLAW)

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

    

    #  Species Formula
  2851 Scandium(III) oxide chloride (Geo)OClSc
  2852 Sc(III)ClO5N(2+) (TUVXOX) (Geo)C12H23NO5ClSc
  2853 Sc(III)ClO5N(2+) (TUVXOX)C12H23NO5ClSc
  2854 Sc(III)O5Cl2(+) (WATJAC) (Geo)C10H20O5Cl2Sc
  2855 Sc(III)O5Cl2(+) (WATJAC)C10H20O5Cl2Sc
  2856 Scandium trichlorideCl3Sc
  2857 Scandium(III) trichloride (Geo)Cl3Sc
  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, dimerSc2
  2869 Sc(III)2Cp4C2 (SIZNIY_a)C22H20Sc2
  2870 Sc(III)2Cp4C2 (SIZNIY) (Geo)C42H60Sc2
  2871 Sc(III)2O14 (TUVYEO) (Geo)H10N4O18Sc2


ΔHf: -277.8 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
Sc(III)NCl3O2 (CORLAW)
 H=-277.8 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.43532908 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.41024433 +1  109.4982953 +1    0.0000000 +0     1     2     0
 Cl     2.42428377 +1  111.7933003 +1 -130.3704343 +1     1     2     3
  O     2.52264640 +1  151.4805504 +1 -127.4416715 +1     1     2     4
  O     2.54692811 +1   85.6670442 +1  -21.6848063 +1     1     2     5
  N     2.38222264 +1   77.0391351 +1   75.1034637 +1     1     2     6
  C     1.15807829 +1  155.4457348 +1   33.2817376 +1     7     1     2
  C     1.42815549 +1  179.6695214 +1 -114.7737204 +1     8     7     1
  C     1.42652202 +1  107.9018347 +1   -2.6548999 +1     5     1     2
  C     1.42968302 +1  107.0896712 +1 -170.8998007 +1     6     1     2
  C     1.42151080 +1  114.6099859 +1  128.6888753 +1     5     1    10
  C     1.42521198 +1  110.3181258 +1  123.7523199 +1     6     1    11
  H     1.11606289 +1  111.3596066 +1  165.5370941 +1     9     8     5
  H     1.11262132 +1  112.2354597 +1  118.9790763 +1     9     8    14
  H     1.10904105 +1  112.9500754 +1  121.1169139 +1     9     8    15
  H     1.10524531 +1  109.3130492 +1   63.8184698 +1    10     5     1
  H     1.10503205 +1  109.2638947 +1  120.0371984 +1    10     5    17
  H     1.10419857 +1  108.7140343 +1 -175.5158303 +1    11     6     1
  H     1.11085842 +1  110.0335981 +1 -119.8199545 +1    11     6    19
  H     1.10367072 +1  102.9982639 +1   61.6550663 +1    12     5     1
  H     1.09428486 +1  110.8875239 +1 -119.2823152 +1    12     5    21
  H     1.09405360 +1  110.3006929 +1 -123.7707030 +1    12     5    22
  H     1.10141087 +1  103.4444151 +1   66.3042094 +1    13     6     1
  H     1.09711409 +1  110.9556124 +1 -119.8784366 +1    13     6    24
  H     1.09389250 +1  110.2096467 +1 -123.0854087 +1    13     6    25