Accuracy

Lu(III)O4Cl3 (EWIQIK)   7191 Lu(III)O4Cl3 (EWIQIK)

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    #  Species Formula
  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
  7197 Lu(III)N5I2(+) (ESECOU) (Geo)C25H25N5I2Lu
  7198 Lu(III)O4I2(+) (ESECEK) (Geo)C12H32O4I2Lu
  7199 Lu(III)O4I2(+) (ESECEK)C12H32O4I2Lu
  7200 Lutetium complex, CCDC: BORQEE (Geo)C48H42N8O6Lu2
  7201 Lutetium complex, CCDC: XECRIG (Geo)C30H36N6O8Lu2


ΔHf: -397.3 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)O4Cl3 (EWIQIK)
 H=-397.3 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.50492359 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.47703301 +1   86.0875707 +1    0.0000000 +0     1     2     0
  O     2.14317122 +1   86.6593423 +1  -77.3887191 +1     1     2     3
  C     3.07841870 +1   72.7847277 +1 -136.7864455 +1     2     1     3
  H     1.10130848 +1   66.7526128 +1  -97.4320711 +1     5     2     1
  H     1.10096652 +1   71.8026462 +1 -119.9528150 +1     5     2     6
  H     1.09738806 +1  113.0594234 +1  179.6260625 +1     5     7     2
  O     1.43263611 +1   68.3979916 +1   21.2196896 +1     5     2     1
  C     1.44029685 +1  111.0900705 +1  115.5877833 +1     9     5     2
  H     1.11194711 +1  110.2284646 +1   31.2480272 +1    10     9     5
  H     1.11592736 +1  107.3425341 +1 -119.7510332 +1    10     9    11
  C     1.52801249 +1  105.5410907 +1 -120.3364095 +1    10     9    12
  H     1.11227897 +1  111.0649779 +1  175.8327775 +1    13    10     9
  H     1.11217316 +1  112.1522202 +1  124.7319554 +1    13    10    14
  O     1.43026138 +1  105.3053786 +1  116.5051585 +1    13    10    15
  C     1.43487661 +1  111.7267805 +1  161.3999681 +1    16    13    10
  H     1.10284707 +1  105.8346366 +1  173.6245894 +1    17    16    13
  H     1.09836058 +1  109.8615649 +1 -117.2837485 +1    17    16    18
  H     1.09892373 +1  108.3750823 +1 -125.0964498 +1    17    16    19
  C     1.43189959 +1  127.1757409 +1  157.5974762 +1     4     1     2
  H     1.10374159 +1  105.4990509 +1  -30.1323788 +1    21     4     1
  H     1.09986196 +1  108.6335367 +1 -117.3363224 +1    21     4    22
  H     1.09819850 +1  109.9112857 +1 -125.0255893 +1    21     4    23
  C     1.43032680 +1  113.9602760 +1  151.8253252 +1     4     1    21
  H     1.11101910 +1  111.1287064 +1 -171.2800067 +1    25     4     1
  H     1.11749737 +1  104.6232402 +1 -117.0407297 +1    25     4    26
  C     1.53114149 +1  107.9345540 +1 -120.5861653 +1    25     4    27
  H     1.11047564 +1  111.3513081 +1  158.7803519 +1    28    25     4
  H     1.11126343 +1  110.8950733 +1  124.7939367 +1    28    25    29
  O     1.43950539 +1  107.3460398 +1  117.6620190 +1    28    25    30
  C     1.43451166 +1  110.0879649 +1 -172.5371681 +1    31    28    25
  H     1.10090055 +1  105.7466955 +1  175.4735988 +1    32    31    28
  H     1.10156977 +1  110.2825776 +1 -116.5781728 +1    32    31    33
  H     1.09860300 +1  108.8690179 +1 -124.2076852 +1    32    31    34
 Cl     2.53138782 +1  155.5807943 +1  -65.9392778 +1     1     2     4