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

Y(III)N8(3plus) (ROGRUA)   4557 Y(III)N8(3+) (ROGRUA)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4547 Trimethyl yttrium(III) (Geo)C3H9Y
  4548 Bicyclopentadienyl yttrium(II) (Geo)C10H10Y
  4549 Tricyclopentadienyl yttrium(III)C15H15Y
  4550 Y(Cp)2CN (CIGZEX) (Geo)C19H22NY
  4551 Y(Cp)2CN (CIGZEX)C19H22NY
  4552 Y(III)N3 (FAMVEV) (Geo)C27H54N3Y
  4553 Y(III)N3 (FAMVEV)C27H54N3Y
  4554 Y(II)(NH3)6H18N6Y
  4555 Y(II)(NH3)6 (Geo)H18N6Y
  4556 Y(III)N8(3+) (ROGRUA) (Geo)C8H32N8Y
  4557 Y(III)N8(3+) (ROGRUA) C8H32N8Y
  4558 Y(III)N9(3+) (XAWXIC) (Geo)C45H33N9Y
  4559 Y(III)N9(3+) (XAWXIC)C45H33N9Y
  4560 Yttrium(II) oxide (Geo)OY
  4561 Yttrium(II) oxideOY
  4562 Yttrium oxide, anionOY
  4563 Y(Cp)3O (BACZOU) (Geo)C19H23OY
  4564 Y(Cp)3O (BACZOU)C19H23OY
  4565 Y(III)(Cp)2O2(+) (PEZDAZ) (Geo)C16H22O2Y
  4566 Y(III)(Cp)2O2(+) (PEZDAZ)C16H22O2Y
  4567 Yttrium(III) hexaquo (Geo)H12O6Y


ΔHf: 413.9 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)N8(3+) (ROGRUA)
 H=413.9 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.64051033 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.67115897 +1   68.8904417 +1    0.0000000 +0     1     2     0
  C     1.50082258 +1  108.8486088 +1   17.4068709 +1     2     1     3
  H     1.12288081 +1  111.5952628 +1 -171.4094779 +1     4     2     1
  H     1.11361425 +1  108.6840306 +1 -116.2130966 +1     4     2     5
  C     1.50008204 +1  108.3944972 +1   15.8562976 +1     3     1     2
  H     1.12336065 +1  111.6501969 +1 -169.5747907 +1     7     3     1
  H     1.11326615 +1  108.9071565 +1 -116.2774512 +1     7     3     8
  H     1.02107535 +1  112.6436575 +1  121.7462656 +1     3     1     7
  H     1.02126351 +1  110.1028942 +1  118.2156414 +1     3     1    10
  N     2.66718515 +1   80.4967795 +1 -147.7900379 +1     1     2     3
  H     1.02120082 +1  112.8241376 +1 -128.7045312 +1    12     1     2
  H     1.02157798 +1  109.8045398 +1  118.0686985 +1    12     1    13
  C     1.50015648 +1  108.5672612 +1  119.9076633 +1    12     1    14
  H     1.12328657 +1  111.6873586 +1 -169.7425969 +1    15    12     1
  H     1.11345923 +1  108.8997615 +1 -116.1802121 +1    15    12    16
  C     1.53344121 +1  109.6193152 +1 -122.0721883 +1    15    12    17
  H     1.12272475 +1  109.6496430 +1 -168.3096401 +1    18    15    12
  H     1.11381214 +1  111.4294276 +1  116.5739003 +1    18    15    19
  N     1.50055963 +1  109.6886461 +1  120.4316851 +1    18    15    20
  H     1.02143729 +1  109.6028959 +1 -173.5602095 +1    21    18    15
  H     1.02248566 +1  109.6846335 +1 -116.3098459 +1    21    18    22
  N     2.64274797 +1  149.5107664 +1  -39.2719167 +1     1     2    12
  H     1.02121881 +1  112.6669349 +1  -45.3679444 +1    24     1     2
  H     1.02230162 +1  109.3334300 +1  118.0292625 +1    24     1    25
  C     1.50061365 +1  109.0863437 +1  119.9642714 +1    24     1    26
  H     1.12287449 +1  111.6328321 +1 -170.7998910 +1    27    24     1
  H     1.11377324 +1  108.7152950 +1 -116.1061812 +1    27    24    28
  C     1.53347613 +1  109.7257094 +1 -122.1292465 +1    27    24    29
  H     1.12315881 +1  109.6235444 +1 -168.3166296 +1    30    27    24
  H     1.11347550 +1  111.3188927 +1  116.4434553 +1    30    27    31
  N     1.49993330 +1  109.6279646 +1  120.5650843 +1    30    27    32
  N     2.67068075 +1   75.3915135 +1  -36.3007759 +1     1     2    24
  H     1.02118951 +1  112.9081358 +1   32.6885901 +1    34     1     2
  H     1.02137067 +1  109.7708853 +1  118.1453557 +1    34     1    35
  C     1.50002924 +1  108.5198155 +1  119.8724232 +1    34     1    36
  H     1.12326750 +1  111.7173809 +1 -169.6013851 +1    37    34     1
  H     1.11365412 +1  108.8664655 +1 -116.1777266 +1    37    34    38
  C     1.53341266 +1  109.7185060 +1 -122.0743204 +1    37    34    39
  H     1.12278684 +1  109.6212376 +1 -168.3084065 +1    40    37    34
  H     1.11371681 +1  111.4293951 +1  116.5313605 +1    40    37    41
  N     1.50059194 +1  109.7344947 +1  120.4462300 +1    40    37    42
  H     1.02138744 +1  109.5924406 +1 -173.5282451 +1    43    40    37
  H     1.02239571 +1  109.7055943 +1 -116.3387486 +1    43    40    44
  H     1.02140700 +1  109.8314451 +1 -172.4274787 +1    33    30    27
  H     1.02164164 +1  109.6562213 +1 -116.0801746 +1    33    30    46
  H     1.02121307 +1  112.7644500 +1  121.8730566 +1     2     1     4
  H     1.02215707 +1  109.4097466 +1  118.1751977 +1     2     1    48