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

Y(III)N6(3-) (KAKQES)   4601 Y(III)N6(3-) (KAKQES)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4591 Y(III)O8 (ERUYAR)C19H13O8F18Y
  4592 Y(III)O8(-) (CYSFAC10) (Geo)C20H4O8F24Y
  4593 Y(III)O8(-) (CYSFAC10)C20H4O8F24Y
  4594 Yttrium(II) sulfide (Geo)SY
  4595 Yttrium(II) sulfideSY
  4596 YO6N3 (BUTKEG) (Geo)C23H24N3O6S3Y
  4597 YO6N3 (BUTKEG)C23H24N3O6S3Y
  4598 Y(III)O9 (CEXFAM) (Geo)C6H18N3O12S3Y
  4599 Y(III)O9 (CEXFAM)C6H18N3O12S3Y
  4600 Y(III)N6(3-) (KAKQES) (Geo)C6N6S6Y
  4601 Y(III)N6(3-) (KAKQES) C6N6S6Y
  4602 Yttrium(I) monochloride (Geo)ClY
  4603 Yttrium(I) chlorideClY
  4604 Yttrium(III) oxide chloride (Geo)OClY
  4605 Yttrium(III) oxide chlorideOClY
  4606 Y(Cp)2O2Cl (AGUVUT) (Geo)C28H30O2ClY
  4607 Y(Cp)2O2Cl (AGUVUT)C28H30O2ClY
  4608 Y(III)O7Cl(2+) (FIZKOO) (Geo)C12H28O8ClY
  4609 Y(III)O7Cl(2+) (FIZKOO)C12H28O8ClY
  4610 Yttrium(III) trichloride (Geo)Cl3Y
  4611 Yttrium(III) trichlorideCl3Y


ΔHf: -38.0 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
Y(III)N6(3-) (KAKQES)
 H=-38.0 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.48108875 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.16993628 +1  179.8820834 +1  180.0000000 +0     2     1     0
  S     1.63286714 +1  179.9918036 +1  108.8595963 +1     3     2     1
  N     2.48102544 +1   90.0473367 +1   62.2485780 +1     1     2     3
  C     1.16985772 +1  179.7213727 +1   54.6493306 +1     5     1     2
  S     1.63284417 +1  179.9807329 +1  116.7854948 +1     6     5     2
  N     2.48115792 +1   89.9526651 +1  179.9790794 +1     1     5     2
  C     1.16973227 +1  179.9468743 +1   20.4689537 +1     8     1     5
  S     1.63285702 +1  179.9916720 +1  150.8196080 +1     9     8     5
  N     2.48123009 +1   89.9814484 +1  179.7994918 +1     1     2     6
  C     1.16988895 +1  179.8331391 +1 -140.6314372 +1    11     1     2
  S     1.63288713 +1  179.9874999 +1  -56.8326726 +1    12    11     8
  N     2.48111579 +1   89.9885375 +1   89.9749640 +1     1     2    11
  C     1.16993159 +1  179.9977804 +1  154.4045623 +1    14     1     2
  S     1.63291258 +1  179.9880678 +1 -166.7953410 +1    15    14    11
  N     2.48115937 +1   89.9736443 +1  179.9399672 +1     1     2    14
  C     1.16976391 +1  179.8953526 +1    2.9117792 +1    17     1     2
  S     1.63282729 +1  179.9970881 +1  159.1336385 +1    18    17     5