Accuracy

Y(Cp)3O (BACZOU)   4562 Y(Cp)3O (BACZOU)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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
  4560 Yttrium oxide, anionOY
  4561 Y(Cp)3O (BACZOU) (Geo)C19H23OY
  4562 Y(Cp)3O (BACZOU) C19H23OY
  4563 Y(III)(Cp)2O2(+) (PEZDAZ) (Geo)C16H22O2Y
  4564 Y(III)(Cp)2O2(+) (PEZDAZ)C16H22O2Y
  4565 Yttrium(III) hexaquo (Geo)H12O6Y
  4566 Y(II)(H2O)6H12O6Y
  4567 Y(II)(H2O)6 (Geo)H12O6Y
  4568 Y(III)O8(3+) (BEJDOJ) (Geo)H16O8Y
  4569 Y(III)O8(3+) (BEJDOJ)H16O8Y
  4570 Y(III)O8 (YACACT) (Geo)C15H25O8Y
  4571 Y(III)O8 (YACACT)C15H25O8Y
  4572 Y(III)O9(3+) (AYETHS01) (Geo)H18O9Y


ΔHf: -56.4 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)3O (BACZOU)
 H=-56.4 HR=PW91D
  Y     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22153210 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     3.65694314 +1   68.2165030 +1    0.0000000 +0     1     2     0
  C     2.37434457 +1  154.2732040 +1   38.3720216 +1     2     1     3
  C     1.54218684 +1   71.6969921 +1 -116.1917131 +1     4     2     1
  C     1.46075943 +1  119.6491113 +1 -117.4526778 +1     2     1     4
  C     2.28671713 +1   58.9282407 +1  123.2948690 +1     3     1     2
  C     1.39208618 +1   36.2889952 +1 -117.6574144 +1     7     3     1
  C     1.39216949 +1   57.8740491 +1   88.8168670 +1     3     1     7
  C     1.44218748 +1  108.3640972 +1  -62.2582754 +1     9     3     1
  C     3.68700506 +1   77.1377228 +1  -92.5441969 +1     1     2     3
  C     1.38982016 +1   57.8347141 +1  163.1449192 +1    11     1     2
  C     1.44303987 +1  108.4626194 +1   60.7188656 +1    12    11     1
  C     1.44522261 +1  106.1954269 +1    2.2169530 +1    13    12    11
  C     1.38999311 +1  108.3544594 +1   -2.1817862 +1    14    13    12
  C     3.12313617 +1   87.5310901 +1 -122.1445837 +1     1     2    11
  C     1.39137802 +1  100.0448913 +1  -40.0575377 +1    16     1     2
  C     1.42751995 +1  108.5015909 +1  -64.0333684 +1    17    16     1
  C     1.39126011 +1  108.4319427 +1   -0.0943699 +1    18    17    16
  C     1.44184826 +1  108.4483069 +1    1.3990063 +1    19    18    17
  H     2.05472824 +1   95.0163498 +1  122.8382583 +1     2     1     6
  H     1.84238176 +1   61.8828196 +1  108.7787848 +1    21     2     1
  H     1.10570058 +1  109.9537151 +1 -106.3043450 +1     4     2     5
  H     1.10481292 +1  139.5730308 +1 -152.0220678 +1     4     2    23
  H     1.10864462 +1  110.6567815 +1  110.1691444 +1     5     4     2
  H     1.10364213 +1  111.4771294 +1  117.8993975 +1     5     4    25
  H     1.10765569 +1  102.5793876 +1  -92.9659380 +1     6     2     1
  H     1.11099908 +1  104.7375315 +1  117.0336839 +1     6     2    27
  H     1.06855318 +1  162.6727526 +1  -11.8800319 +1     7     3     8
  H     1.06644155 +1  126.4570228 +1 -177.2149643 +1     8     7     3
  H     1.06635954 +1  130.4646221 +1  112.9153640 +1     3     1     9
  H     1.06728522 +1  125.0672179 +1 -161.2089041 +1    10     9     3
  H     1.06678049 +1  131.4016851 +1 -112.6083248 +1    11     1    12
  H     1.06848246 +1  126.7394990 +1  177.4070003 +1    12    11    13
  H     1.06747096 +1  124.7789388 +1  157.5203821 +1    13    12    14
  H     1.06818500 +1  124.7958251 +1  177.1090621 +1    14    13    15
  H     1.06699025 +1  126.4825608 +1  179.0938878 +1    15    14    13
  H     1.06803745 +1  107.2029083 +1  133.6909803 +1    16     1    17
  H     1.06679909 +1  126.4326476 +1 -177.2987560 +1    17    16    18
  H     1.06675163 +1  125.0342511 +1 -177.6819920 +1    18    17    19
  H     1.06837323 +1  126.6615131 +1 -177.3502206 +1    19    18    20
  H     1.06699971 +1  125.0419802 +1 -160.8408210 +1    20    19    18
  C     1.10933227 +1   33.8740584 +1   46.4772124 +1    22    21     2
  H     1.06827927 +1  126.7314286 +1 -176.7741018 +1     9     3    10