PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Lu(III)O6 (LUTMHP)a   7156 Lu(III)O6 (LUTMHP)a

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    #  Species Formula
  7146 Lu(III)(Cp)2NO (JENNEV) (Geo)C20H26NOLu
  7147 Lu(III)(Cp)2NO (JENNEV)C20H26NOLu
  7148 Lu(C8)CNO (DELSIW) (Geo)C21H28NOLu
  7149 Lu(C8)CNO (DELSIW)C21H28NOLu
  7150 Lutetium complex, CCDC: VEQGAZ (Geo)C27H27N4O3Lu
  7151 Lutetium complex, CCDC: DICCAT (Geo)C34H23N8O4Lu
  7152 Lutetium complex, CCDC: POGWEN (Geo)C44H67O5Lu
  7153 Lutetium complex, CCDC: XECQUR (Geo)C15H21N3O5Lu
  7154 Lutetium complex, CCDC: UFIROQ (Geo)C48H66N8O5Lu
  7155 Lu(III)O6 (LUTMHP) (Geo)C15H21O6Lu
  7156 Lu(III)O6 (LUTMHP)a C15H21O6Lu
  7157 Lu(III)O6 (LUTMHP)a (Geo)C33H57O6Lu
  7158 Lutetium complex, CCDC: XEWWAX (Geo)C10H20N2O6Lu
  7159 Lutetium complex, CCDC: XEWREW (Geo)C19H21N3O6Lu
  7160 Lutetium complex, CCDC: NIJHAP (Geo)C21H17N4O7Lu
  7161 Lutetium complex, CCDC: FOPPOP (Geo)H16O8Lu
  7162 Lutetium complex, CCDC: XAWVAS (Geo)C15H15N5O8Lu
  7163 LuN3O6 (BAGBUH) (Geo)C20H18N5O8Lu
  7164 LuN3O6 (BAGBUH)C20H18N5O8Lu
  7165 Lutetium complex, CCDC: BAGBUH (Geo)C20H18N5O8Lu
  7166 Lu(III)O8(3+) (QAKXAB) (Geo)C32H64N8O8Lu


ΔHf: -414.3 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)O6 (LUTMHP)a
 H=-414.3 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.12222871 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.12304862 +1   76.1372515 +1    0.0000000 +0     1     2     0
  H     2.48236369 +1  128.0585937 +1 -137.4772762 +1     2     1     3
  H     1.77616320 +1   85.6397183 +1   28.2670663 +1     4     2     1
  C     1.10761347 +1   36.3373241 +1   62.7501936 +1     5     4     2
  C     1.27274966 +1   96.0576833 +1   56.9309745 +1     2     1     4
  C     1.41098102 +1  122.4186356 +1   58.0326464 +1     7     2     1
  C     1.27247368 +1   95.9946057 +1   80.6112679 +1     3     1     2
  C     1.50412581 +1  115.9242112 +1  122.3850110 +1     9     3     1
  H     1.09923363 +1  108.5812143 +1  118.0785073 +1     6     5     4
  O     2.12317190 +1  133.6104549 +1  -70.3499634 +1     1     2     3
  O     2.12319055 +1   86.2413191 +1  -66.6472461 +1     1     2    12
  H     1.09941141 +1  111.7836051 +1  137.4081668 +1    10     9     3
  H     1.10697807 +1  108.6285920 +1  119.9162343 +1    10     9    14
  H     1.10108844 +1  111.1967967 +1  117.4901350 +1    10     9    15
  C     2.35718495 +1  112.8980468 +1   41.8218263 +1    12     1     2
  C     1.27268298 +1   95.8705188 +1   10.0624315 +1    12     1     2
  C     1.41143669 +1  122.3470539 +1  -58.2802078 +1    18    12     1
  C     1.27274564 +1   95.9466174 +1   56.0777251 +1    13     1     2
  C     1.50419957 +1  115.8724960 +1 -122.4368399 +1    20    13     1
  H     1.10732649 +1  111.6797619 +1   23.6232280 +1    17    12     1
  H     1.09929331 +1  131.6099768 +1 -144.3082663 +1    17    12    22
  H     1.10100274 +1   83.1908640 +1 -110.0388349 +1    17    12    23
  O     2.12233094 +1  133.5638417 +1 -152.8521965 +1     1     2    13
  O     2.12199758 +1   86.0448424 +1   56.3289468 +1     1     2     7
  H     1.10738373 +1  108.5423960 +1  100.7638965 +1    21    20    13
  C     1.27259185 +1   96.0951452 +1  151.1148965 +1    25     1     2
  C     1.27253217 +1   96.1204238 +1  142.8055052 +1    26     1     2
  C     1.50418599 +1  115.8690811 +1  122.4687104 +1    28    25     1
  C     1.41118677 +1  122.4127861 +1   58.0391275 +1    29    26     1
  C     1.50416687 +1  115.8994934 +1  179.4838860 +1    29    26    31
  H     1.10095694 +1  111.2023481 +1 -117.4394735 +1    21    20    27
  H     1.09920887 +1  111.8466584 +1 -122.7379630 +1    21    20    33
  H     1.10097043 +1  111.1991446 +1   16.4210663 +1    30    28    25
  H     1.10734633 +1  108.5479233 +1 -117.4237031 +1    30    28    35
  H     1.09913855 +1  111.8740322 +1 -119.8696347 +1    30    28    36
  H     1.10099361 +1  111.2027748 +1  -16.3144356 +1    32    29    26
  H     1.09915209 +1  111.8456210 +1 -122.6749832 +1    32    29    38
  H     1.10733523 +1  108.5658625 +1 -119.8676552 +1    32    29    39
  H     1.08679129 +1  119.3694690 +1  172.3447232 +1     8     7     2
  H     1.08677759 +1  119.3720160 +1 -172.1827994 +1    19    18    12
  H     1.08680561 +1  119.3367445 +1  172.2085805 +1    31    29    26