Accuracy

Y(III)O4Cl3 (FUXPET)   4615 Y(III)O4Cl3 (FUXPET)

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    #  Species Formula
  4605 Y(Cp)2O2Cl (AGUVUT)C28H30O2ClY
  4606 Y(III)O7Cl(2+) (FIZKOO) (Geo)C12H28O8ClY
  4607 Y(III)O7Cl(2+) (FIZKOO)C12H28O8ClY
  4608 Yttrium(III) trichloride (Geo)Cl3Y
  4609 Yttrium(III) trichlorideCl3Y
  4610 Y(III)N4Cl3 (YIQMUG) (Geo)C20H20N4Cl3Y
  4611 Y(III)N4Cl3 (YIQMUG)C20H20N4Cl3Y
  4612 Y(III)Cl3O2N2 (TIMNIM) (Geo)C4H10N2O2Cl3Y
  4613 Y(III)Cl3O2N2 (TIMNIM)C4H10N2O2Cl3Y
  4614 Y(III)O4Cl3 (FUXPET) (Geo)C6H14O4Cl3Y
  4615 Y(III)O4Cl3 (FUXPET) C6H14O4Cl3Y
  4616 Y(III)O4Cl3 (WAPYUH) (Geo)C8H20O4Cl3Y
  4617 Y(III)O4Cl3 (WAPYUH)C8H20O4Cl3Y
  4618 Yttrium(III) hexachloride (Geo)Cl6Y
  4619 Yttrium(III) hexachlorideCl6Y
  4620 Yttrium(I) monobromide (Geo)BrY
  4621 Yttrium(I) bromideBrY
  4622 Y(III)N4Br2 (EROZIU) (Geo)C17H35N4Br2Y
  4623 Y(III)N4Br2 (EROZIU)C17H35N4Br2Y
  4624 Yttrium(III) tribromide (Geo)Br3Y
  4625 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