Accuracy

Lu(III)O8(-) (OGEYEE)   7176 Lu(III)O8(-) (OGEYEE)

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    #  Species Formula
  7166 Lu(III)(H2O)9(3+) (BUVVUJ) (Geo)H18O9Lu
  7167 Lu(III)(H2O)9(3+) (BUVVUJ)H18O9Lu
  7168 Lutetium complex, CCDC: BUVVUJ (Geo)H18O9Lu
  7169 Lutetium complex, CCDC: PUDTIR (Geo)C28H36N5O9Lu
  7170 Lutetium complex, CCDC: EFIZEY (Geo)C15H11N6O9Lu
  7171 Lutetium complex, CCDC: RADRIX (Geo)C20H16N7O9Lu
  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


ΔHf: -755.1 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 PULAY PM7
Lu(III)O8(-) (OGEYEE)
 H=-755.1 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.33704020 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.21203963 +1  170.3655324 +1    0.0000000 +0     1     2     0
  C     2.34754354 +1   66.1627360 +1 -172.6726097 +1     2     1     3
  O     3.23509146 +1   53.5646500 +1   24.2683456 +1     1     2     3
  O     2.21098910 +1   42.3821290 +1  106.0255459 +1     5     1     2
  O     2.31039579 +1  118.3590540 +1  -21.0687005 +1     1     2     5
  C     1.25100460 +1   46.2367544 +1   41.1387102 +1     5     1     6
  C     1.41820223 +1  106.9870355 +1   47.4077153 +1     7     1     2
  C     1.42542799 +1  105.3791037 +1   -5.8978360 +1     2     1     4
  H     1.01399893 +1  111.2972556 +1  122.3012736 +1     2     1    10
  H     1.03582557 +1  110.4437852 +1  124.5259285 +1     7     1     9
  H     1.10734748 +1  106.5166142 +1 -129.7961125 +1     9     7     1
  H     1.10440546 +1  111.6829869 +1 -124.8185604 +1     9     7    13
  H     1.11134614 +1  105.0570188 +1 -107.3412491 +1    10     2     1
  H     1.10103971 +1  111.4541678 +1 -123.6211210 +1    10     2    15
  C     1.24672228 +1   46.8122472 +1  154.4907018 +1     3     1     2
  O     1.27247229 +1  122.9253823 +1  -66.0435332 +1    17     3     1
  C     1.54378270 +1  121.7633003 +1  176.8419455 +1    17     3    18
  O     1.41955281 +1  100.6883160 +1 -116.5443470 +1    19    17     3
  O     2.35617240 +1   68.5494206 +1 -114.2952211 +1     1     2     7
  C     1.26087133 +1   74.1678698 +1  118.7730428 +1    21     1     2
  O     1.25736169 +1  123.4114854 +1   59.4251091 +1    22    21     1
  C     1.54804155 +1  116.5352303 +1 -159.6796812 +1    22    21    23
  O     1.42274243 +1   96.1824530 +1   84.8012137 +1    24    22    21
  H     0.99923127 +1  112.9264488 +1 -142.1376034 +1    25    24    22
  H     1.10439868 +1  112.3691396 +1  112.1288755 +1    24    22    25
  H     1.10005526 +1  112.1360470 +1  130.6005842 +1    24    22    27
  H     1.01907533 +1  113.6593891 +1 -138.0453141 +1    20    19    17
  H     1.10935106 +1  110.9802212 +1  112.7753675 +1    19    17    20
  H     1.10262753 +1  111.4714881 +1  128.4484149 +1    19    17    30
  O     1.27380623 +1   88.5093368 +1   50.6955036 +1     4     2     1
  O     1.24027784 +1  139.7144035 +1 -146.7365772 +1     4     2    32