Accuracy

Lu(Cp)(C8) (LAWREG)   7130 Lu(Cp)(C8) (LAWREG)

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    #  Species Formula
  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
  7139 Lutetium complex, CCDC: DIHZID (Geo)C51H83N8Lu
  7140 Lutetium complex, CCDC: DICBUM (Geo)C64H32N16Lu


ΔHf: 3.5 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(Cp)(C8) (LAWREG)
 H=3.5 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.56320710 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.61513533 +1  134.0823218 +1    0.0000000 +0     1     2     0
  C     2.58225504 +1   87.8674245 +1  -22.6428835 +1     2     1     3
  C     2.31049136 +1   60.1061086 +1  -60.9010409 +1     2     1     4
  C     1.48411845 +1  161.3811737 +1  106.3127573 +1     5     2     1
  C     2.60461807 +1  104.0427494 +1  -61.2724987 +1     1     2     3
  C     1.46276845 +1   73.3367918 +1  -61.5091707 +1     3     1     2
  C     1.35087747 +1   75.0501807 +1 -147.5447320 +1     3     1     8
  C     1.46205310 +1  135.0703428 +1   46.6370753 +1     9     3     1
  H     1.12434301 +1  110.1645438 +1  132.5478414 +1     8     3     1
  H     1.12402733 +1  135.8130681 +1 -110.5197149 +1     3     1     9
  H     1.12423016 +1  114.8495172 +1  179.3765091 +1     9     3    10
  H     1.10022173 +1   87.4820819 +1   98.5941266 +1     4     2     1
  H     1.09915093 +1  133.7516669 +1 -112.9340520 +1     4     2    14
  H     1.11055192 +1  107.2240010 +1 -138.6201960 +1     4     2    15
  H     1.10079309 +1  111.6244622 +1 -169.5460572 +1     6     5     2
  H     1.11130007 +1  108.8924765 +1 -119.3699486 +1     6     5    17
  H     1.10068557 +1  111.6941837 +1 -119.5954222 +1     6     5    18
  C     1.42629805 +1   71.1301210 +1  -79.9367420 +1     2     1     5
  C     1.43013548 +1  108.0934525 +1   64.0268510 +1    20     2     1
  C     1.46270944 +1   74.0218364 +1  -99.8501289 +1     7     1     2
  C     1.35084845 +1  135.0501159 +1  -47.5576893 +1    22     7     1
  C     1.46167573 +1  135.0414671 +1    0.6607904 +1    23    22     7
  C     1.48351855 +1  124.9767346 +1  177.1399112 +1    20     2    21
  C     1.48441586 +1  126.2241703 +1  178.1722495 +1    21    20     2
  H     1.12483879 +1  110.0603618 +1 -179.1357149 +1    22     7    23
  H     1.12415427 +1  114.8459489 +1 -179.6798709 +1    23    22    24
  H     1.12433249 +1  110.1271101 +1  179.5027825 +1    24    23    22
  H     1.10073992 +1  111.1992986 +1   30.9400193 +1    25    20     2
  H     1.09953014 +1  111.8648020 +1  120.8762600 +1    25    20    30
  H     1.11107065 +1  109.0065100 +1  119.6646223 +1    25    20    31
  H     1.10053028 +1  111.9212817 +1  147.7771759 +1    26    21    20
  H     1.11184330 +1  108.7735373 +1  119.6260888 +1    26    21    33
  H     1.10123509 +1  111.5992550 +1  119.4691131 +1    26    21    34
  H     1.07844091 +1  127.4743752 +1 -120.9058659 +1     2     1    20
  H     1.12457572 +1  134.6520213 +1  102.7223193 +1     7     1    22
  H     1.12429546 +1  110.1328482 +1 -179.7648435 +1    10     9     3
  C     1.42898255 +1   35.8480221 +1   -5.0776916 +1     5     2     6