PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Sc(III)O9 (JAKVOG)   2833 Sc(III)O9 (JAKVOG)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2823 Sc(III)O6 (HTROPS01)C28H21O8Sc
  2824 Sc(III)O4N4(-) (HYZCSC) (Geo)C4H12N8O8Sc
  2825 Sc(III)O6(3+) (NINMIG) (Geo)H18O9Sc
  2826 Sc(III)O6(3+) (NINMIG)H18O9Sc
  2827 Sc(III)O6N3 (DITFOB) (Geo)C15H11N6O9Sc
  2828 Sc(III)O6N3 (DITFOB)C15H11N6O9Sc
  2829 Sc(III)(EDTA)(-) (BEQNEQ) (Geo)C10H16N2O10Sc
  2830 Sc(III)O8 (SEZFOS) (Geo)H4N3O11Sc
  2831 Sc(III)O8 (SEZFOS)H4N3O11Sc
  2832 Sc(III)O9 (JAKVOG) (Geo)H6N3O12Sc
  2833 Sc(III)O9 (JAKVOG) H6N3O12Sc
  2834 Sc(III)O6(+) (YECNEZ) (Geo)C12H12N6O18Sc
  2835 Scandium fluorideFSc
  2836 Scandium(I) fluorideFSc
  2837 Scandium(I) fluoride (Geo)FSc
  2838 Scandium(III) oxide fluorideOFSc
  2839 Scandium(III) oxide fluoride (Geo)OFSc
  2840 Scandium trifluorideF3Sc
  2841 Scandium(III) trifluoride (Geo)F3Sc
  2842 Scandium(III) tetrafluorideF4Sc
  2843 Scandium(II) tetrafluoride 2EF4Sc


ΔHf: -438.5 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)O9 (JAKVOG)
 H=-438.5 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.49913383 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.03792537 +1  103.3875028 +1    0.0000000 +0     1     2     0
  O     2.17076266 +1   92.2803820 +1  -18.1000641 +1     3     1     2
  N     3.00694440 +1  101.8311947 +1  152.0702664 +1     1     2     3
  O     1.19395887 +1  126.9849769 +1  145.9675194 +1     5     2     1
  O     1.35636721 +1   35.0614730 +1   74.2085522 +1     5     1     3
  O     1.21799915 +1   79.0644655 +1  175.8714584 +1     5     1     7
  N     2.89695914 +1   98.8787507 +1  100.0631938 +1     1     2     5
  O     1.23741885 +1   71.3526619 +1  168.5372871 +1     9     1     2
  O     1.33997572 +1   41.1317245 +1 -174.7477809 +1     9     1    10
  O     1.18892390 +1  159.8592282 +1  -14.8259532 +1     9     1    11
  O     2.53622145 +1   63.5012944 +1  179.2657483 +1     1     2     9
  O     2.35171883 +1  179.9976966 +1   88.8270323 +1     1     2    13
  H     0.96820745 +1  110.9619773 +1  138.4232597 +1     2     1     3
  H     0.97273998 +1  107.4061382 +1 -116.9893469 +1     2     1    15
  H     0.96930817 +1  109.3415277 +1  144.8317503 +1    13     1     2
  H     0.96963375 +1  107.4843775 +1 -113.5997981 +1    13     1    17
  H     0.97588789 +1  115.0748120 +1   69.3058981 +1    14     1     2
  H     0.97183395 +1  111.6956586 +1  122.5026029 +1    14     1    19
  N     1.22284436 +1   34.4591774 +1  176.3297318 +1     4     3     1
  O     1.19221333 +1  129.3445799 +1  179.1469084 +1    21     4     3