Accuracy

Sc(III)O8 (SEZFOS)   2830 Sc(III)O8 (SEZFOS)

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    #  Species Formula
  2820 Sc(III)(Acac)3 (ACACSC)C15H21O6Sc
  2821 Sc(III)O6 (HTROPS01) (Geo)C28H21O8Sc
  2822 Sc(III)O6 (HTROPS01)C28H21O8Sc
  2823 Sc(III)O4N4(-) (HYZCSC) (Geo)C4H12N8O8Sc
  2824 Sc(III)O6(3+) (NINMIG) (Geo)H18O9Sc
  2825 Sc(III)O6(3+) (NINMIG)H18O9Sc
  2826 Sc(III)O6N3 (DITFOB) (Geo)C15H11N6O9Sc
  2827 Sc(III)O6N3 (DITFOB)C15H11N6O9Sc
  2828 Sc(III)(EDTA)(-) (BEQNEQ) (Geo)C10H16N2O10Sc
  2829 Sc(III)O8 (SEZFOS) (Geo)H4N3O11Sc
  2830 Sc(III)O8 (SEZFOS) H4N3O11Sc
  2831 Sc(III)O9 (JAKVOG) (Geo)H6N3O12Sc
  2832 Sc(III)O9 (JAKVOG)H6N3O12Sc
  2833 Sc(III)O6(+) (YECNEZ) (Geo)C12H12N6O18Sc
  2834 Scandium fluorideFSc
  2835 Scandium(I) fluorideFSc
  2836 Scandium(I) fluoride (Geo)FSc
  2837 Scandium(III) oxide fluorideOFSc
  2838 Scandium(III) oxide fluoride (Geo)OFSc
  2839 Scandium trifluorideF3Sc
  2840 Scandium(III) trifluoride (Geo)F3Sc


ΔHf: -382.9 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)O8 (SEZFOS)
 H=-382.9 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.24427174 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.25240286 +1   53.3644364 +1    0.0000000 +0     1     2     0
  N     1.22913948 +1   71.8752851 +1 -144.3160967 +1     2     1     3
  O     2.04629380 +1  140.2661316 +1   61.7026810 +1     1     2     3
  O     2.18390684 +1   99.6649843 +1 -175.7124872 +1     5     1     2
  O     2.17921172 +1   59.0058015 +1  174.1858426 +1     6     5     1
  O     2.10670618 +1   83.3336572 +1 -131.1518158 +1     1     2     5
  O     2.18313381 +1  105.6237505 +1 -114.3797414 +1     8     1     2
  O     2.14220790 +1  166.0112528 +1   -1.5701858 +1     8     1     9
  O     1.34860903 +1  115.7283987 +1    4.3642379 +1     4     2     1
  O     1.18858905 +1  128.7592093 +1  179.3249136 +1     4     2    11
  O     2.14698832 +1  126.6630201 +1  -78.9172710 +1     1     2     8
  H     1.00443662 +1  105.8930445 +1  179.2387210 +1    13     1     2
  H     1.02399265 +1  106.7655770 +1 -113.3702831 +1    13     1    14
  H     0.98664157 +1  110.0211258 +1 -108.9258767 +1     3     1     2
  H     1.00305287 +1  101.2892753 +1  110.4550062 +1     3     1    16
  N     1.18894701 +1   26.2550354 +1   -0.3512507 +1     7     6     5
  N     1.19192119 +1   34.0234094 +1    2.1529777 +1    10     8     1