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

Y(III)O4Cl3 (FUXPET)   4617 Y(III)O4Cl3 (FUXPET)

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    #  Species Formula
  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
  4612 Y(III)N4Cl3 (YIQMUG) (Geo)C20H20N4Cl3Y
  4613 Y(III)N4Cl3 (YIQMUG)C20H20N4Cl3Y
  4614 Y(III)Cl3O2N2 (TIMNIM) (Geo)C4H10N2O2Cl3Y
  4615 Y(III)Cl3O2N2 (TIMNIM)C4H10N2O2Cl3Y
  4616 Y(III)O4Cl3 (FUXPET) (Geo)C6H14O4Cl3Y
  4617 Y(III)O4Cl3 (FUXPET) C6H14O4Cl3Y
  4618 Y(III)O4Cl3 (WAPYUH) (Geo)C8H20O4Cl3Y
  4619 Y(III)O4Cl3 (WAPYUH)C8H20O4Cl3Y
  4620 Yttrium(III) hexachloride (Geo)Cl6Y
  4621 Yttrium(III) hexachlorideCl6Y
  4622 Yttrium(I) monobromide (Geo)BrY
  4623 Yttrium(I) bromideBrY
  4624 Y(III)N4Br2 (EROZIU) (Geo)C17H35N4Br2Y
  4625 Y(III)N4Br2 (EROZIU)C17H35N4Br2Y
  4626 Yttrium(III) tribromide (Geo)Br3Y
  4627 Yttrium(III) tribromideBr3Y


ΔHf: -398.9 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.
  
 PM7
Y(III)O4Cl3 (FUXPET)
 H=-398.9 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.56143686 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.65420672 +1  107.4708988 +1    0.0000000 +0     1     2     0
  O     2.37310888 +1   87.1112835 +1 -110.2419016 +1     1     2     3
  O     2.62042894 +1  147.7791003 +1   34.8032746 +1     1     2     4
  C     1.42869757 +1  116.1002451 +1  149.4632924 +1     4     1     2
  C     1.52815344 +1  109.9731713 +1   46.0226869 +1     6     4     1
  C     1.41838625 +1  113.6395267 +1  164.7213994 +1     5     1     2
  H     1.00886074 +1  104.0567738 +1  122.9946791 +1     4     1     6
 Cl     2.65473360 +1  107.5952598 +1 -104.0985532 +1     1     2     5
  O     2.37343340 +1   85.5833544 +1 -111.5400240 +1     1     2    10
  O     2.42952250 +1   91.6705279 +1   14.2128736 +1     8     5     1
  C     1.52297244 +1  111.2390238 +1   27.2368999 +1     8     5    12
  C     1.42820988 +1  116.2120729 +1  149.3226351 +1    11     1     2
  H     1.00947027 +1  103.7657634 +1  122.8441598 +1    11     1    14
  C     1.52783856 +1  110.0305074 +1   45.2457291 +1    14    11     1
  H     1.11620768 +1  101.3072635 +1 -118.8520153 +1     6     4     7
  H     1.10222563 +1  108.8863560 +1 -116.7652932 +1     6     4    17
  H     1.10309343 +1  112.2038830 +1  176.2094079 +1     7     6     4
  H     1.10624115 +1  113.4363247 +1 -124.8018933 +1     7     6    19
  H     1.11595050 +1  100.6298621 +1 -119.5863873 +1     8     5    13
  H     1.10240187 +1  110.8785948 +1 -114.7952468 +1     8     5    21
  H     1.10222953 +1  112.2645388 +1  177.9567253 +1    13     8     5
  H     1.11614454 +1  112.6248042 +1 -123.0127106 +1    13     8    23
  H     1.10239652 +1  108.9433309 +1  124.4609915 +1    14    11    16
  H     1.11617540 +1  101.2690703 +1  116.6890292 +1    14    11    25
  H     1.10622354 +1  113.4816876 +1   52.0975054 +1    16    14    11
  H     1.10321800 +1  112.1808358 +1  124.8040965 +1    16    14    27