Accuracy

Sc(III)ClO5N(2plus) (TUVXOX)   2853 Sc(III)ClO5N(2+) (TUVXOX)

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    #  Species Formula
  2843 Scandium(II) hexafluorideF6Sc
  2844 Scandium(II) hexafluoride 2T2gF6Sc
  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


ΔHf: -6.4 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=2 PM7
Sc(III)ClO5N(2+) (TUVXOX)
 H=-6.4 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.40540429 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.30237520 +1   94.0646438 +1    0.0000000 +0     1     2     0
  O     2.31231324 +1   87.1506388 +1   72.1764637 +1     1     2     3
  O     2.26441136 +1   81.8935324 +1   72.6141837 +1     1     2     4
  O     2.32188018 +1   90.6895490 +1   72.2728852 +1     1     2     5
  O     2.27280341 +1   79.8630975 +1   72.1930491 +1     1     2     6
  N     2.22095479 +1  100.7020373 +1  179.6348296 +1     1     7     2
  C     1.43516584 +1  113.3380889 +1   81.0045970 +1     3     1     2
  H     1.11099383 +1  110.7645632 +1 -149.9811188 +1     9     3     1
  H     1.11389521 +1  101.0773948 +1 -115.4410961 +1     9     3    10
  C     1.44731579 +1  107.0162248 +1  -60.1032752 +1     4     1     2
  H     1.11392988 +1  107.7404302 +1 -177.1011991 +1    12     4     1
  H     1.11040838 +1  109.4174011 +1 -118.2963734 +1    12     4    13
  C     1.44901509 +1  109.4248001 +1  123.9420776 +1     4     1    12
  H     1.11350331 +1  109.4233743 +1  -70.4228956 +1    15     4     1
  H     1.11146444 +1  107.3299403 +1 -119.5557224 +1    15     4    16
  C     1.43617606 +1  112.5468321 +1 -108.6718328 +1     5     1     2
  H     1.10349922 +1  108.8066893 +1  -70.7325155 +1    18     5     1
  H     1.11335224 +1  108.5007330 +1 -120.0617444 +1    18     5    19
  C     1.43607889 +1  112.1845300 +1 -138.0945551 +1     5     1    18
  H     1.11344010 +1  108.5665037 +1 -169.9848094 +1    21     5     1
  H     1.10332101 +1  108.8004297 +1 -120.0848634 +1    21     5    22
  C     1.44894371 +1  108.9277373 +1  -63.4920203 +1     6     1     2
  H     1.11149219 +1  107.4536325 +1 -169.7668442 +1    24     6     1
  H     1.11409454 +1  109.1093696 +1 -119.5928036 +1    24     6    25
  C     1.44987385 +1  108.7899866 +1  124.0116992 +1     6     1    24
  H     1.11409835 +1  109.1402002 +1  -70.0174621 +1    27     6     1
  H     1.11142379 +1  107.4320137 +1 -119.5187874 +1    27     6    28
  C     1.43611880 +1  112.0659955 +1 -112.8743437 +1     7     1     2
  H     1.10385151 +1  108.7276390 +1  -70.8394508 +1    30     7     1
  H     1.11367817 +1  108.5850794 +1 -119.9600544 +1    30     7    31
  C     1.43639850 +1  114.1425548 +1 -138.4424304 +1     7     1    30
  H     1.11377423 +1  107.8985510 +1 -162.0142339 +1    33     7     1
  H     1.10448432 +1  108.9459905 +1 -120.1073139 +1    33     7    34
  C     1.44612303 +1  108.3478128 +1 -132.5740682 +1     3     1     9
  H     1.11096820 +1  108.6123079 +1 -176.1956759 +1    36     3     1
  H     1.11140447 +1  108.8386718 +1 -119.9661035 +1    36     3    37
  C     1.16362994 +1  177.5322284 +1   30.6993473 +1     8     1     3
  C     1.42011637 +1  179.8349525 +1  -32.4364203 +1    39     8    35
  H     1.12118290 +1  113.3379031 +1  -74.6833813 +1    40    39    35
  H     1.12143026 +1  113.1942893 +1  120.0024164 +1    40    39    41
  H     1.12096611 +1  113.3358367 +1  119.8791708 +1    40    39    42