Accuracy

Lu(III)C4(-) (FAZDIT)   7128 Lu(III)C4(-) (FAZDIT)

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    #  Species Formula
  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
  7137 Lutetium complex, CCDC: XEPLUZ (Geo)C40H32N8Lu
  7138 Lu(0)N8 (XEPLOT) (Geo)C40H32N8Lu


ΔHf: -59.8 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.
  
 CHARGE=-1 KING PM7
Lu(III)C4(-) (FAZDIT)
 H=-59.8 HR=PW91D
 Lu     0.00000000 +0   0.00000000 +0   0.00000000 +0
  C     2.38250138 +1   0.00000000 +0   0.00000000 +0
  C     2.77430568 +1   1.45832903 +1   0.00000000 +0
  C     2.77550420 +1  -0.73606673 +1  -1.25805279 +1
  C     2.75892484 +1  -0.72579548 +1   1.27028566 +1
  C    -0.80704740 +1   1.62718419 +1  -1.54238447 +1
  C    -0.63765652 +1   2.95466974 +1  -0.84027785 +1
  C    -2.25218858 +1   1.26345472 +1  -1.79268757 +1
  C     0.07072596 +1   1.47744018 +1  -2.76316108 +1
  C    -0.81966828 +1   0.53049189 +1   2.17239157 +1
  C     0.04699087 +1   1.67225511 +1   2.65056523 +1
  C    -0.64754544 +1  -0.73580545 +1   2.97794071 +1
  C    -2.26539479 +1   0.91924979 +1   1.96634463 +1
  C    -0.80647490 +1  -2.14760913 +1  -0.64512204 +1
  C    -2.25905654 +1  -2.16613210 +1  -0.22952866 +1
  C     0.04947343 +1  -3.13460239 +1   0.11387706 +1
  C    -0.60868834 +1  -2.20515421 +1  -2.14197672 +1
  H     2.41698117 +1   1.98273463 +1  -0.89901332 +1
  H     3.87499090 +1   1.55244872 +1   0.02538242 +1
  H     2.37648503 +1   1.99721984 +1   0.87227499 +1
  H     2.37559519 +1  -0.25757530 +1  -2.16394560 +1
  H     2.42060086 +1  -1.77787160 +1  -1.25467882 +1
  H     3.87620103 +1  -0.75851957 +1  -1.35358602 +1
  H     2.39062050 +1  -0.20645269 +1   2.16827530 +1
  H     3.85864667 +1  -0.79604201 +1   1.35303634 +1
  H     2.35937545 +1  -1.75028359 +1   1.29960236 +1
  H     0.40850955 +1   3.14697283 +1  -0.56127724 +1
  H    -1.23753772 +1   3.01393270 +1   0.08062399 +1
  H    -0.96178733 +1   3.77687125 +1  -1.50334052 +1
  H    -2.35882415 +1   0.25410122 +1  -2.21772712 +1
  H    -2.70291316 +1   1.97511308 +1  -2.50762406 +1
  H    -2.85138242 +1   1.29490749 +1  -0.87112440 +1
  H     1.13135589 +1   1.66350816 +1  -2.53547983 +1
  H    -0.23543325 +1   2.20172734 +1  -3.53920005 +1
  H     0.00421520 +1   0.47117687 +1  -3.20182067 +1
  H     1.10852773 +1   1.38895136 +1   2.71463990 +1
  H    -0.27452328 +1   1.99277599 +1   3.65800252 +1
  H    -0.01630696 +1   2.54769761 +1   1.98778215 +1
  H    -1.22243296 +1  -1.57497094 +1   2.55750831 +1
  H    -1.00037627 +1  -0.57496963 +1   4.01279472 +1
  H     0.40387657 +1  -1.05423799 +1   3.03128493 +1
  H    -2.85425498 +1   0.11106994 +1   1.50841316 +1
  H    -2.36745769 +1   1.80329448 +1   1.31887904 +1
  H    -2.73315188 +1   1.16088970 +1   2.93780164 +1
  H    -2.84004836 +1  -1.36835781 +1  -0.71492790 +1
  H    -2.38066012 +1  -2.04317161 +1   0.85737369 +1
  H    -2.71899214 +1  -3.13075920 +1  -0.51010780 +1
  H     1.11195206 +1  -3.05765198 +1  -0.16279785 +1
  H    -0.27913710 +1  -4.16660653 +1  -0.10491546 +1
  H    -0.01464723 +1  -2.99039342 +1   1.20240506 +1
  H     0.44418248 +1  -2.06689617 +1  -2.42844983 +1
  H    -1.19344033 +1  -1.43344096 +1  -2.66538872 +1
  H    -0.93134051 +1  -3.18875872 +1  -2.52826563 +1