Accuracy

Lu(III)(Cp)C3(-) (CUTGUT)   7126 Lu(III)(Cp)C3(-) (CUTGUT)

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    #  Species Formula
  7116 Ytterbium complex, CCDC: NENTOP (Geo)C11H21N4O11BrYb
  7117 Ytterbium complex, CCDC: EBUWAZ (Geo)C64H102O8Yb2
  7118 Ytterbium complex, CCDC: BEQTAS (Geo)C48H46N4O12Yb2
  7119 Ytterbium complex, CCDC: NIJFER (Geo)C42H34N8O14Yb2
  7120 Ytterbium complex, CCDC: YENRAK (Geo)C42H44N6O16Yb2
  7121 Ytterbium complex, CCDC: HOYKIP (Geo)C60H80N8O12P6Yb2
  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


ΔHf: -40.8 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 CHARGE=-1 PM7
Lu(III)(Cp)C3(-) (CUTGUT)
 H=-40.8 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     3.68073777 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     3.33218425 +1   24.5087430 +1    0.0000000 +0     1     2     0
  C     2.46322887 +1  136.3195964 +1   47.6345843 +1     1     2     3
  C     1.43681476 +1   71.7584947 +1  118.1187221 +1     4     1     2
  C     1.43238228 +1  107.6630931 +1  -69.1556886 +1     5     4     1
  C     2.58470766 +1  135.9606391 +1   -1.9796543 +1     6     5     4
  C     2.59497739 +1   90.2829853 +1 -138.4436684 +1     4     1     5
  C     1.48567686 +1  116.2251735 +1  -98.8584483 +1     4     1     8
  C     1.48659400 +1  126.4138320 +1  178.1495887 +1     5     4     6
  C     1.48430698 +1  126.7549362 +1 -179.0780753 +1     6     5     7
  C     2.29078304 +1   73.7287761 +1 -151.9937007 +1     1     2     4
  H     1.10041044 +1   90.5215828 +1  144.4155151 +1     7     6     5
  H     1.10579270 +1  102.0757651 +1  108.9457217 +1     7     6    13
  H     1.09990382 +1  136.4053563 +1  134.2282143 +1     7     6    14
  H     1.10053077 +1   85.7380994 +1 -102.4367530 +1     8     4     1
  H     1.10048080 +1  128.8568038 +1  109.0360807 +1     8     4    16
  H     1.10519607 +1  113.1378600 +1  142.3705028 +1     8     4    17
  H     1.10113128 +1  111.3394697 +1  -74.5088788 +1     9     4     1
  H     1.10329569 +1  111.1478663 +1  119.4327439 +1     9     4    19
  H     1.10560540 +1  109.5380426 +1  120.2586820 +1     9     4    20
  H     1.10352440 +1  111.2404352 +1 -139.3560356 +1    10     5     4
  H     1.10582043 +1  109.4646717 +1 -120.3067947 +1    10     5    22
  H     1.10185959 +1  111.3850242 +1 -120.5759296 +1    10     5    23
  H     1.10080456 +1  111.2071919 +1  -11.1469565 +1    11     6     5
  H     1.10223623 +1  111.0483743 +1 -119.5079689 +1    11     6    25
  H     1.10537862 +1  109.6011709 +1 -120.0494119 +1    11     6    26
  H     1.09808915 +1  103.7244187 +1  106.9660954 +1     2     1     3
  H     1.09631634 +1   52.4600976 +1  100.3520070 +1     2     1    28
  H     1.09792197 +1  145.5112932 +1   62.0418972 +1     2     1    29
  H     1.09904751 +1  157.8864190 +1 -174.3798691 +1     3     1     2
  H     1.10120101 +1   63.5748447 +1  -71.4153784 +1     3     1    31
  H     1.10082737 +1   60.3352665 +1  130.5373015 +1     3     1    32
  H     1.06704772 +1   98.3188868 +1  -17.0292983 +1    12     1     2
  H     1.07151049 +1   94.0701289 +1  120.6850817 +1    12     1    34
  H     1.07433965 +1   91.9270008 +1  119.5323159 +1    12     1    35
  C     1.42739765 +1  108.0737210 +1 -179.5058670 +1     6     5    11
  C     1.42406448 +1  108.2027536 +1    0.3225719 +1    37     6     5