Accuracy

Lu(III)(H2O)9(3plus) (BUVVUJ)   7167 Lu(III)(H2O)9(3+) (BUVVUJ)

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    #  Species Formula
  7157 Lutetium complex, CCDC: XEWWAX (Geo)C10H20N2O6Lu
  7158 Lutetium complex, CCDC: XEWREW (Geo)C19H21N3O6Lu
  7159 Lutetium complex, CCDC: NIJHAP (Geo)C21H17N4O7Lu
  7160 Lutetium complex, CCDC: FOPPOP (Geo)H16O8Lu
  7161 Lutetium complex, CCDC: XAWVAS (Geo)C15H15N5O8Lu
  7162 LuN3O6 (BAGBUH) (Geo)C20H18N5O8Lu
  7163 LuN3O6 (BAGBUH)C20H18N5O8Lu
  7164 Lutetium complex, CCDC: BAGBUH (Geo)C20H18N5O8Lu
  7165 Lu(III)O8(3+) (QAKXAB) (Geo)C32H64N8O8Lu
  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


ΔHf: 34.0 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 PM7
Lu(III)(H2O)9(3+) (BUVVUJ)
 H=34.0 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.27731907 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     0.98825911 +1  128.4333660 +1    0.0000000 +0     2     1     0
  O     2.30141887 +1   71.7148970 +1   67.0480658 +1     1     2     3
  H     0.98929129 +1  127.2432654 +1  178.3834443 +1     4     1     2
  H     0.99001706 +1  126.4132657 +1 -150.6525427 +1     4     1     5
  O     2.26130698 +1  138.7189803 +1  141.3236393 +1     1     2     4
  O     2.80692457 +1   80.6020296 +1   19.8780932 +1     5     4     1
  O     2.29572758 +1   70.5714498 +1  -33.6072773 +1     1     2     7
  O     2.29754425 +1  117.7059500 +1  -54.1709631 +1     1     2     9
  O     2.30098528 +1   71.8388989 +1 -127.0960507 +1     1     2    10
  O     2.30287895 +1   69.6102122 +1 -104.6996442 +1     1     2    11
  O     2.28136747 +1  118.4402785 +1   50.3650620 +1     1     2    12
  H     0.98970438 +1  126.9456228 +1 -159.1517277 +1     2     1     3
  H     0.99762310 +1  121.1703624 +1  126.9900532 +1     7     1     2
  H     0.99485653 +1  119.2970638 +1 -126.6260595 +1     7     1    15
  H     0.98973536 +1   77.6033415 +1  120.4808466 +1     8     5     4
  H     0.99382711 +1   96.6404819 +1  100.4500991 +1     8     5    17
  H     0.98951794 +1  125.9843801 +1   72.5045056 +1     9     1     2
  H     0.98681708 +1  132.0513089 +1  174.3708883 +1     9     1    19
  H     0.99393739 +1  121.8711303 +1  130.5302794 +1    10     1     2
  H     0.98659279 +1  130.7885144 +1 -148.4175579 +1    10     1    21
  H     0.99100697 +1  123.4063956 +1   80.9539344 +1    11     1     2
  H     0.98727259 +1  133.7177831 +1 -163.3156302 +1    11     1    23
  H     0.99172692 +1  122.9450982 +1   15.2905742 +1    12     1     2
  H     0.98824655 +1  131.4306517 +1  152.9533451 +1    12     1    25
  H     0.99819814 +1  118.1780431 +1  128.4951479 +1    13     1     2
  H     0.99089996 +1  126.5437536 +1 -131.4866004 +1    13     1    27