Accuracy

Y(Cp)2CN (CIGZEX)   4549 Y(Cp)2CN (CIGZEX)

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    #  Species Formula
  4539 Sr(II)N5Br2 (TANWAG) (Geo)C25H25N5Br2Sr
  4540 Sr(II)N5Br2 (TANWAG)C25H25N5Br2Sr
  4541 cis-Sr(II)(H2O)4.Br2H8O4Br2Sr
  4542 cis-Sr(II)(H2O)4.Br2 (Geo)H8O4Br2Sr
  4543 Yttrium, cationY
  4544 Yttrium, atomY
  4545 Trimethyl yttrium(III) (Geo)C3H9Y
  4546 Bicyclopentadienyl yttrium(II) (Geo)C10H10Y
  4547 Tricyclopentadienyl yttrium(III)C15H15Y
  4548 Y(Cp)2CN (CIGZEX) (Geo)C19H22NY
  4549 Y(Cp)2CN (CIGZEX) C19H22NY
  4550 Y(III)N3 (FAMVEV) (Geo)C27H54N3Y
  4551 Y(III)N3 (FAMVEV)C27H54N3Y
  4552 Y(II)(NH3)6H18N6Y
  4553 Y(II)(NH3)6 (Geo)H18N6Y
  4554 Y(III)N8(3+) (ROGRUA) (Geo)C8H32N8Y
  4555 Y(III)N8(3+) (ROGRUA)C8H32N8Y
  4556 Y(III)N9(3+) (XAWXIC) (Geo)C45H33N9Y
  4557 Y(III)N9(3+) (XAWXIC)C45H33N9Y
  4558 Yttrium(II) oxide (Geo)OY
  4559 Yttrium(II) oxideOY


ΔHf: 8.1 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(Cp)2CN (CIGZEX)
 H=8.1 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.57915991 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.61107419 +1   68.4868063 +1    0.0000000 +0     1     2     0
  C     3.57046300 +1   80.3178636 +1 -129.6726375 +1     1     2     3
  C     2.40253864 +1  142.1097756 +1   12.5800258 +1     3     1     2
  C     1.39550035 +1   89.2668270 +1 -174.5322705 +1     5     3     1
  C     1.39429095 +1  120.3094704 +1    0.0533384 +1     6     5     3
  C     1.39975143 +1  119.9584942 +1    0.1553332 +1     7     6     5
  C     1.50584815 +1  106.6634780 +1  -33.6967892 +1     2     1     3
  C     1.48784271 +1  108.9670162 +1  118.7789348 +1     2     1     9
  C     1.48642753 +1  111.0050879 +1  121.2903271 +1     2     1    10
  C     1.39384867 +1   58.7542268 +1 -150.1251588 +1     4     1     2
  C     1.44405454 +1  108.2569544 +1  -64.3117893 +1    12     4     1
  C     1.43932832 +1  106.3733968 +1   -2.0426317 +1    13    12     4
  C     1.39335459 +1  108.3934771 +1    1.8212736 +1    14    13    12
  C     3.57555920 +1   82.5515614 +1  -97.7909838 +1     1     2     4
  C     1.39323022 +1   59.1814502 +1  164.9447042 +1    16     1     2
  C     1.44328530 +1  108.2897015 +1   63.7056531 +1    17    16     1
  C     1.43976353 +1  106.3462245 +1    2.2824657 +1    18    17    16
  C     1.42612118 +1   79.7002995 +1  118.8989193 +1    16     1    17
  H     1.08538975 +1  151.0832383 +1 -179.9076474 +1     5     3     6
  H     1.08744586 +1  119.7651990 +1 -179.9974467 +1     6     5     7
  H     1.08618492 +1  119.8054740 +1  179.9563600 +1     7     6     8
  H     1.08550042 +1  119.5036973 +1  179.6933194 +1     8     7     6
  H     1.11812826 +1  107.8565784 +1  -69.3913133 +1     9     2     1
  H     1.11007619 +1  110.9827915 +1 -116.5024058 +1     9     2    25
  H     1.09955460 +1  113.6618962 +1  178.7003653 +1    10     2     1
  H     1.10732862 +1  109.4748687 +1  120.1764692 +1    10     2    27
  H     1.10761350 +1  109.7512795 +1  118.3689242 +1    10     2    28
  H     1.10032407 +1  113.8236173 +1  174.6112062 +1    11     2     1
  H     1.10959616 +1  109.5725927 +1 -120.8564876 +1    11     2    30
  H     1.10403814 +1  109.8228360 +1 -118.2849021 +1    11     2    31
  H     1.06662243 +1  127.8746877 +1  114.0761979 +1     4     1    12
  H     1.06777273 +1  126.7841403 +1 -176.4636757 +1    12     4    13
  H     1.06595321 +1  125.0221166 +1 -160.3192973 +1    13    12    14
  H     1.06768964 +1  124.9577473 +1 -177.3849894 +1    14    13    15
  H     1.06691116 +1  126.3979208 +1 -179.0356401 +1    15    14    13
  H     1.06672192 +1  128.2981152 +1  126.9284763 +1    16     1    20
  H     1.06782232 +1  126.7115830 +1  176.8181130 +1    17    16    18
  H     1.06577726 +1  125.1150614 +1  160.2672335 +1    18    17    19
  H     1.06800927 +1  124.8905224 +1  175.5728841 +1    19    18    17
  H     1.06634785 +1  125.1059229 +1  130.2806204 +1    20    16     1
  C     1.38333596 +1  111.8220756 +1    3.0825535 +1     3     1     5