Accuracy

Lu(III)(Cp)2CN (PAGGUZ)   7132 Lu(III)(Cp)2CN (PAGGUZ)

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    #  Species Formula
  7122 Ytterbium complex, CCDC: XEWZOO (Geo)C24H36O18Cl18Yb2
  7123 Lutetium, cationLu
  7124 Lutetium, atomLu
  7125 Lu(III)(Cp)C3(-) (CUTGUT) (Geo)C13H24Lu
  7126 Lu(III)(Cp)C3(-) (CUTGUT)C13H24Lu
  7127 Lu(III)C4(-) (FAZDIT) (Geo)C16H36Lu
  7128 Lu(III)C4(-) (FAZDIT)C16H36Lu
  7129 Lu(Cp)(C8) (LAWREG) (Geo)C17H21Lu
  7130 Lu(Cp)(C8) (LAWREG)C17H21Lu
  7131 Lu(III)(Cp)2CN (PAGGUZ) (Geo)C15H22NLu
  7132 Lu(III)(Cp)2CN (PAGGUZ) C15H22NLu
  7133 Lu(III)(Cp)2N2(-) (TABCOO) (Geo)C34H30N2Lu
  7134 Lu(III)(Cp)2N2(-) (TABCOO)C34H30N2Lu
  7135 Lu(III)C3N3 (CILCUV) (Geo)C27H36N3Lu
  7136 Lu(III)C3N3 (CILCUV)C27H36N3Lu
  7137 Lutetium complex, CCDC: XEPLUZ (Geo)C40H32N8Lu
  7138 Lu(0)N8 (XEPLOT) (Geo)C40H32N8Lu
  7139 Lutetium complex, CCDC: DIHZID (Geo)C51H83N8Lu
  7140 Lutetium complex, CCDC: DICBUM (Geo)C64H32N16Lu
  7141 Lu(Cp)2CO (BTHFLU) (Geo)C16H25OLu
  7142 Lu(Cp)2CO (BTHFLU)C16H25OLu


ΔHf: 11.8 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.
  
 PULAY PM7
Lu(III)(Cp)2CN (PAGGUZ)
 H=11.8 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.25229969 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.46473599 +1   82.9393177 +1    0.0000000 +0     1     2     0
  C     2.58024903 +1  122.0979313 +1  125.5641816 +1     1     2     3
  C     1.42695245 +1   74.0545222 +1 -137.8883496 +1     4     1     2
  C     1.42439540 +1  107.7812247 +1   68.7657364 +1     5     4     1
  C     1.42528929 +1  108.2664236 +1   -0.5857240 +1     6     5     4
  C     2.64167853 +1   91.5969190 +1  125.4259175 +1     1     2     4
  C     1.42078867 +1   71.6491728 +1 -150.0342973 +1     8     1     2
  C     1.42700503 +1  108.0983736 +1  -67.3316814 +1     9     8     1
  C     1.42663691 +1  107.7274001 +1    0.1813948 +1    10     9     8
  C     1.42561196 +1   75.2466652 +1 -115.2644918 +1     8     1     9
  C     1.49936805 +1   95.4191535 +1  -19.6191794 +1     3     1     2
  C     1.50237380 +1  103.8758513 +1  -11.0876062 +1     2     1     3
  C     1.49720891 +1  112.4935594 +1  120.1611775 +1     2     1    14
  C     1.49881150 +1  110.7404667 +1  120.8189346 +1     2     1    15
  H     2.23891883 +1  130.1903161 +1    5.1253339 +1     7     6     5
  H     1.08233981 +1  120.9397513 +1 -122.6368732 +1     4     1     5
  H     1.07914655 +1  125.6842312 +1  170.0954782 +1     5     4     6
  H     1.07766660 +1  124.9208705 +1  169.7605542 +1     6     5     7
  H     1.07327770 +1  125.4368058 +1  164.1131171 +1     7     6    17
  H     1.07567376 +1  125.9647816 +1 -124.2161011 +1     8     1    12
  H     1.08258869 +1  125.8746357 +1 -174.3106466 +1     9     8    10
  H     1.07939825 +1  125.6580491 +1 -170.1909610 +1    10     9    11
  H     1.07783784 +1  124.9361594 +1 -169.7808646 +1    11    10     9
  H     1.07344037 +1  125.6141850 +1 -126.4804584 +1    12     8     1
  H     1.10499878 +1  108.6087269 +1 -119.9391408 +1     3     1    13
  H     1.10443707 +1  105.9415418 +1 -121.2848774 +1     3     1    27
  H     1.11892605 +1  110.9772446 +1  -75.3791525 +1    13     3     1
  H     1.12791030 +1  108.9417089 +1 -114.9429233 +1    13     3    29
  H     1.12382633 +1  109.9550933 +1  163.8214159 +1    14     2     1
  H     1.12108189 +1  109.1495345 +1  116.7894602 +1    14     2    31
  H     1.10630229 +1  111.3415169 +1  -57.5919172 +1    15     2     1
  H     1.11089226 +1  111.7484833 +1 -121.6057660 +1    15     2    33
  H     1.11218693 +1  109.6133975 +1 -120.4569535 +1    15     2    34
  H     1.10773885 +1  111.4673519 +1   60.8031709 +1    16     2     1
  H     1.11329253 +1  109.6761429 +1 -117.8250301 +1    16     2    36
  H     1.11088147 +1  111.6116269 +1 -120.6087869 +1    16     2    37
  C     1.07734402 +1   30.9341919 +1  -10.5276363 +1    17     7     6