Accuracy

Lu(III)N6(3-) (PUKRUI)   7182 Lu(III)N6(3-) (PUKRUI)

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    #  Species Formula
  7172 Lutetium complex, CCDC: RADROD (Geo)C24H16N7O9Lu
  7173 Lutetium complex, CCDC: EFIZOI (Geo)C17H17N6O10Lu
  7174 Lutetium complex, CCDC: POHDIZ (Geo)C2H7N4O11Lu
  7175 Lu(III)O8(-) (OGEYEE) (Geo)C8H12O12Lu
  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


ΔHf: 4.0 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=-3 PULAY PM7
Lu(III)N6(3-) (PUKRUI)
 H=4.0 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.14007901 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.17581383 +1  179.8471025 +1    0.0000000 +0     2     1     0
  S     1.64526386 +1  179.9852358 +1  148.5195543 +1     3     2     1
  N     2.13997202 +1   90.0135711 +1   49.0610300 +1     1     2     3
  C     1.17579155 +1  179.9071672 +1   31.7708147 +1     5     1     2
  S     1.64523683 +1  179.9999324 +1  121.0275939 +1     6     5     2
  N     2.14005349 +1   90.0895383 +1  179.5352098 +1     1     5     2
  C     1.17576791 +1  179.9650940 +1  -93.5426821 +1     8     1     5
  S     1.64525381 +1  179.9934250 +1  -84.7743113 +1     9     8     5
  N     2.14012663 +1   89.8979451 +1  179.6786425 +1     1     2     6
  C     1.17584744 +1  134.6911885 +1  179.4817801 +1    11     2     1
  S     1.64527242 +1  179.8941783 +1  -50.4553231 +1    12    11     8
  N     2.14019140 +1   89.8315818 +1   90.1968782 +1     1     2    11
  C     1.17584118 +1  179.8622446 +1  149.9657055 +1    14     1     2
  S     1.64530868 +1  179.9738951 +1 -115.8092935 +1    15    14     8
  N     2.13998217 +1   90.2737097 +1 -179.9805413 +1     1     2    14
  C     1.17575052 +1  135.3433257 +1 -179.9846348 +1    17     2     1
  S     1.64522773 +1  179.9553915 +1  101.1036398 +1    18    17     5