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

Sc(III)O9(3plus) (NINMIG)   2826 Sc(III)O6(3+) (NINMIG)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2816 Scandium monoxide (Geo)OSc
  2817 Sc(III)(H2O)6 (Geo)H12O6Sc
  2818 Sc(II)(H2O)6H12O6Sc
  2819 Sc(II)(H2O)6 (Geo)H12O6Sc
  2820 Sc(III)(Acac)3 (ACACSC) (Geo)C15H21O6Sc
  2821 Sc(III)(Acac)3 (ACACSC)C15H21O6Sc
  2822 Sc(III)O6 (HTROPS01) (Geo)C28H21O8Sc
  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


ΔHf: 23.2 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=3 PM7
Sc(III)O6(3+) (NINMIG)
 H=23.2 HR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     4.19234112 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.30104116 +1  154.6562841 +1    0.0000000 +0     1     2     0
  O     4.13609040 +1  124.2318386 +1   33.8687186 +1     1     2     3
  O     4.19262217 +1  100.0914797 +1  120.7933144 +1     1     2     4
  O     2.36778586 +1  116.4127911 +1   79.9320730 +1     1     2     5
  O     2.41551926 +1   98.8266454 +1   70.4821776 +1     1     2     6
  O     2.30741709 +1   89.6406842 +1  102.0212416 +1     1     2     7
  O     2.01073514 +1   96.2692111 +1   83.3168690 +1     1     2     8
  O     2.00847108 +1   24.6531994 +1  143.7596947 +1     1     2     9
  H     1.01506178 +1  116.3692846 +1   24.4129857 +1     2     1     3
  H     1.01379216 +1  118.0547460 +1  123.6526966 +1     2     1    11
  H     1.00913186 +1  121.4646808 +1   51.2583117 +1     3     1     2
  H     0.97606928 +1  125.1383307 +1  147.8611446 +1     3     1    13
  H     0.98082193 +1  127.5157535 +1  -69.7753488 +1     4     1     2
  H     0.97959683 +1  127.9722504 +1 -179.0311087 +1     4     1    15
  H     1.01266529 +1  115.0354008 +1  -14.8294177 +1     5     1     2
  H     1.01269139 +1  120.2282579 +1 -124.6522051 +1     5     1    17
  H     0.98091697 +1  120.9432982 +1   81.4209312 +1     6     1     2
  H     0.97718980 +1  131.5493477 +1 -166.1902213 +1     6     1    19
  H     0.97753915 +1  128.0675272 +1   13.1547915 +1     7     1     2
  H     0.97974522 +1  117.5606628 +1  142.5864153 +1     7     1    21
  H     1.00743583 +1  121.7354313 +1 -161.1916910 +1     8     1     2
  H     0.97517279 +1  129.6727814 +1  161.5727426 +1     8     1    23
  H     0.96023519 +1  115.6324794 +1  -93.2166329 +1     9     1     2
  H     1.36353980 +1  136.9116428 +1 -165.3337749 +1     9     1    25
  H     1.38099327 +1  135.8217027 +1   -0.9542112 +1    10     1     2
  H     0.95723042 +1  117.0297111 +1 -164.3083945 +1    10     1    27