Accuracy

Sc(III)O5Cl2(plus) (WATJAC)   2855 Sc(III)O5Cl2(+) (WATJAC)

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    #  Species Formula
  2845 Dimethyl scandium(III) thiol (Geo)C2H7SSc
  2846 Sc(III)N6(3-) (BUQMOP) (Geo)C6N6S6Sc
  2847 Sc(III)N6(3-) (BUQMOP)C6N6S6Sc
  2848 Scandium(I) chlorideClSc
  2849 Scandium(I) chloride (Geo)ClSc
  2850 Scandium(III) oxide chlorideOClSc
  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


ΔHf: -254.8 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.
  
 CHARGE=1 PM7
Sc(III)O5Cl2(+) (WATJAC)
 H=-254.8 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.38469365 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.41701931 +1  179.7613760 +0    0.0000000 +0     1     2     0
  O     2.32520744 +1   86.3084707 +1 -169.5197537 +1     1     2     3
  C     1.43991589 +1  108.8221892 +1 -113.9428554 +1     4     1     2
  C     1.52986438 +1  103.9890505 +1   50.2383729 +1     5     4     1
  O     1.43895905 +1  102.8199715 +1  -72.3129906 +1     6     5     4
  C     1.43873918 +1  117.5780127 +1  178.7853734 +1     7     6     5
  C     1.52988181 +1  102.9196450 +1 -179.1381056 +1     8     7     6
  O     1.44087337 +1  104.0130583 +1   72.7698884 +1     9     8     7
  C     1.44052506 +1  115.6913391 +1 -170.5693558 +1    10     9     8
  O     2.31801851 +1  100.0817546 +1   71.8820928 +1     1     2     4
  O     2.30763466 +1   87.2636209 +1   71.4940318 +1     1     2    12
  C     1.44053544 +1  108.5422352 +1 -126.9761167 +1     4     1     5
  C     1.42766070 +1  114.1692437 +1   98.8965845 +1    13     1     2
  C     1.43816658 +1  107.8179532 +1  -60.9619500 +1    12     1     2
  C     1.43784387 +1  109.6377980 +1  128.3174032 +1    12     1    16
  C     1.43664867 +1  108.6948752 +1  136.5747698 +1    13     1    15
  H     1.11026181 +1  109.5122242 +1 -120.8979837 +1     5     4     6
  H     1.10850552 +1  107.7714523 +1 -120.1589471 +1     5     4    19
  H     1.10810038 +1  111.8952275 +1 -116.0807834 +1     6     5     7
  H     1.10980064 +1  113.6361257 +1 -125.5949983 +1     6     5    21
  H     1.10820159 +1  108.3955622 +1 -118.5886540 +1     8     7     9
  H     1.10950724 +1  109.4835957 +1 -120.2162111 +1     8     7    23
  H     1.11038116 +1  112.8851210 +1 -119.0534858 +1     9     8    10
  H     1.10846431 +1  111.9171026 +1 -125.1164408 +1     9     8    25
  H     1.10734855 +1  109.8742262 +1   57.9234529 +1    11    10     9
  H     1.11015499 +1  108.0720525 +1 -118.8770054 +1    11    10    27
  H     1.11054336 +1  109.5346616 +1   69.3830749 +1    14     4     1
  H     1.10841732 +1  107.8237852 +1  120.1091771 +1    14     4    29
  H     1.10530000 +1  111.2377469 +1  150.2555371 +1    15    13     1
  H     1.11927412 +1  100.5289732 +1  116.2332102 +1    15    13    31
  H     1.10839739 +1  108.4363513 +1 -174.2872152 +1    16    12     1
  H     1.10978250 +1  109.4366624 +1 -120.2807186 +1    16    12    33
  H     1.10822293 +1  107.9197403 +1  169.4024523 +1    17    12     1
  H     1.10959233 +1  109.4635585 +1  120.4371152 +1    17    12    35
  H     1.10898704 +1  109.2950606 +1  -64.7492631 +1    18    13     1
  H     1.10760727 +1  108.9175105 +1 -120.5457408 +1    18    13    37