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

sc(iii)(h2o)6r   2817 Sc(III)(H2O)6 (Geo)

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    #  Species Formula
  2807 Sc(III)N4C (LAXCES a)C21H15N4Sc
  2808 Sc(III)N4C (LAXCES) (Geo)C37H47N4Sc
  2809 Sc(III)N4Cp (SIMFAV) (Geo)C41H49N4Sc
  2810 Sc(II)(NH3)6H18N6Sc
  2811 Sc(II)(NH3)6 (Geo)H18N6Sc
  2812 Sc(III)(CN)6C6N6Sc
  2813 Sc(III)(CN)6 (Geo)C6N6Sc
  2814 Sc(II)(CN)6 2T2gC6N6Sc
  2815 Scandium monoxideOSc
  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


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.
  
 ALLVECS CHARGE=3 SYMMETRY PM7
Sc(III)(H2O)6
 <Sc-O> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.15300000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.15300000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.15300000 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.15300000 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.15300000 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.15300000 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     1.00111060 +1  127.7804515 +1    0.0000000 +0     2     1     3
  H     1.00111060 +0  127.7804515 +0  180.0000000 +0     2     1     3
  H     1.00111060 +0  127.7804515 +0    0.0000000 +0     7     1     3
  H     1.00111060 +0  127.7804515 +0  180.0000000 +0     7     1     3
  H     1.00111060 +0  127.7804515 +0   90.0000000 +0     4     1     3
  H     1.00111060 +0  127.7804515 +0  -90.0000000 +0     4     1     3
  H     1.00111060 +0  127.7804515 +0   90.0000000 +0     6     1     3
  H     1.00111060 +0  127.7804515 +0  -90.0000000 +0     6     1     3
  H     1.00111060 +0  127.7804515 +0   90.0000000 +0     3     1     2
  H     1.00111060 +0  127.7804515 +0  -90.0000000 +0     3     1     2
  H     1.00111060 +0  127.7804515 +0   90.0000000 +0     5     1     2
  H     1.00111060 +0  127.7804515 +0  -90.0000000 +0     5     1     2