Accuracy

sc(ii)(h2o)6r   2818 Sc(II)(H2O)6 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  2808 Sc(III)N4Cp (SIMFAV) (Geo)C41H49N4Sc
  2809 Sc(II)(NH3)6H18N6Sc
  2810 Sc(II)(NH3)6 (Geo)H18N6Sc
  2811 Sc(III)(CN)6C6N6Sc
  2812 Sc(III)(CN)6 (Geo)C6N6Sc
  2813 Sc(II)(CN)6 2T2gC6N6Sc
  2814 Scandium monoxideOSc
  2815 Scandium monoxide (Geo)OSc
  2816 Sc(III)(H2O)6 (Geo)H12O6Sc
  2817 Sc(II)(H2O)6H12O6Sc
  2818 Sc(II)(H2O)6 (Geo) H12O6Sc
  2819 Sc(III)(Acac)3 (ACACSC) (Geo)C15H21O6Sc
  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


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 UHF PM7
Sc(II)(H2O)6
 <Sc-O> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.28258700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.32266286 +1   72.9449739 +1    0.0000000 +0     1     2     0
  O     2.41394758 +1   97.8541653 +1  104.6973007 +1     1     2     3
  O     2.26015046 +1   91.8647643 +1   91.9292675 +1     1     2     4
  O     2.39408266 +1  106.2133159 +1   69.7415926 +1     1     2     5
  O     2.26489981 +1   96.1520700 +1 -160.0567452 +1     1     6     2
  H     0.98177777 +1  124.4689110 +1  -26.1302016 +1     2     1     3
  H     0.98283767 +1  127.7714146 +1 -174.1727851 +1     2     1     8
  H     0.98631825 +1  118.7160282 +1  107.4272180 +1     7     1     3
  H     0.98157419 +1  132.7099394 +1  168.8328574 +1     7     1    10
  H     0.98104449 +1  125.2745999 +1  -44.1603407 +1     4     1     2
  H     0.97974756 +1  126.5145997 +1  158.4068142 +1     4     1    12
  H     0.98053869 +1  126.5602266 +1 -177.4857698 +1     6     1     2
  H     0.98149373 +1  125.9512575 +1 -162.0777196 +1     6     1    14
  H     0.98254252 +1  123.5437301 +1  146.2607092 +1     3     1     2
  H     0.98024099 +1  128.2201246 +1  163.9336722 +1     3     1    16
  H     0.98596569 +1  119.1269117 +1  104.1685491 +1     5     1     2
  H     0.98165868 +1  132.9639446 +1  177.4411305 +1     5     1    18