Accuracy

Lu(III)(Cp)2OCl (FATGIQ10)   7186 Lu(III)(Cp)2OCl (FATGIQ10)

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    #  Species Formula
  7176 Lu(III)O8(-) (OGEYEE)C8H12O12Lu
  7177 Lutetium complex, CCDC: HELGUA (Geo)H6N3O12Lu
  7178 Lutetium complex, CCDC: XONZOP (Geo)C46H48NO4Si2Lu
  7179 Lutetium complex, CCDC: SUDDOK (Geo)C14H26O12S2Lu
  7180 Lutetium complex, CCDC: FEWKEX (Geo)C36H30N3O12S3Lu
  7181 Lu(III)N6(3-) (PUKRUI) (Geo)C6N6S6Lu
  7182 Lu(III)N6(3-) (PUKRUI)C6N6S6Lu
  7183 Lu(Cp)2N2Cl (BIVBIR)a (Geo)C18H28N2ClLu
  7184 Lu(Cp)2N2Cl (BIVBIR)aC18H28N2ClLu
  7185 Lu(III)(Cp)2OCl (FATGIQ10) (Geo)C14H18OClLu
  7186 Lu(III)(Cp)2OCl (FATGIQ10) C14H18OClLu
  7187 Lu(Cp)2O2Cl (AXOMUV) (Geo)C28H30O2ClLu
  7188 Lu(Cp)2O2Cl (AXOMUV)C28H30O2ClLu
  7189 Lu(Cp)2Cl2(-) (BISVEE) (Geo)C21H18Cl2Lu
  7190 Lu(III)O4Cl3 (EWIQIK) (Geo)C8H20O4Cl3Lu
  7191 Lu(III)O4Cl3 (EWIQIK)C8H20O4Cl3Lu
  7192 Lu(III)Cl5O(2-) (UNETAI) (Geo)H2OCl5Lu
  7193 Lu(III)(Cp)2BrN2 (HAFWIU) (Geo)C24H28N2BrLu
  7194 Lu(III)(Cp)2BrN2 (HAFWIU)C24H28N2BrLu
  7195 Lu(III)N5OI(+) (ESECIO) (Geo)C28H32N5OILu
  7196 Lu(III)N5OI(+) (ESECIO)C28H32N5OILu


ΔHf: -111.5 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(III)(Cp)2OCl (FATGIQ10)
 H=-111.5 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.48308276 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.13108103 +1   93.6965471 +1    0.0000000 +0     1     2     0
  C     2.59247835 +1   81.0866360 +1  100.0594723 +1     1     2     3
  C     2.37980059 +1  161.6508428 +1 -157.6053107 +1     3     1     2
  C     1.53415044 +1   71.8948571 +1  168.9772894 +1     5     3     1
  C     1.53236061 +1  104.9313103 +1   -8.2526088 +1     6     5     3
  C     1.43326774 +1   72.0008229 +1  109.2602652 +1     4     1     2
  C     1.43337503 +1  107.7285127 +1   67.7628006 +1     8     4     1
  C     1.43200024 +1  107.9993328 +1   -0.8997410 +1     9     8     4
  C     1.43255284 +1  107.8954317 +1    0.9271077 +1    10     9     8
  C     2.58056683 +1  135.2947513 +1  161.3738899 +1     1     2     4
  C     1.43306783 +1   75.3850024 +1   41.9555611 +1    12     1     2
  C     1.42435783 +1  108.0893288 +1  -65.4926512 +1    13    12     1
  C     1.43215239 +1  108.2393150 +1    0.0299176 +1    14    13    12
  C     1.43247484 +1  107.8586686 +1   -0.5863781 +1    15    14    13
  H     1.08167309 +1  124.1105193 +1 -120.9308514 +1     4     1     8
  H     1.08110401 +1  125.4473432 +1  169.7625115 +1     8     4     9
  H     1.08053016 +1  125.7299610 +1  170.4898794 +1     9     8    10
  H     1.07701002 +1  125.3512384 +1  169.6460944 +1    10     9    11
  H     1.07631899 +1  125.7674523 +1  171.5668935 +1    11    10     9
  H     1.07796442 +1  126.1956285 +1  123.9729886 +1    12     1    13
  H     1.07638688 +1  125.7287467 +1 -172.0217699 +1    13    12    14
  H     1.08060845 +1  126.1581845 +1 -173.5238077 +1    14    13    15
  H     1.08165060 +1  125.3609794 +1 -170.2793502 +1    15    14    16
  H     1.08035279 +1  125.6969901 +1 -169.2827479 +1    16    15    14
  H     2.04730091 +1  111.8613435 +1  -58.7591394 +1     3     1     5
  H     1.81732016 +1   63.4205144 +1   88.4800463 +1    27     3     1
  H     1.10501890 +1  138.3564397 +1  103.1829801 +1     5     3     6
  H     1.10699914 +1  110.1013169 +1  150.2778737 +1     5     3    29
  H     1.10677402 +1  111.2691096 +1  120.0972529 +1     6     5     7
  H     1.10587399 +1  111.8322170 +1  118.9100470 +1     6     5    31
  H     1.10869698 +1  113.7227435 +1  130.5609666 +1     7     6     5
  H     1.10932158 +1  113.6894005 +1  126.9220047 +1     7     6    33
  C     1.10894791 +1   42.5218049 +1   35.8024440 +1    27     3    28