Accuracy

Lu(III)(Cp)3O (DEYYOV)   7144 Lu(III)(Cp)3O (DEYYOV)

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    #  Species Formula
  7134 Lu(III)(Cp)2N2(-) (TABCOO)C34H30N2Lu
  7135 Lu(III)C3N3 (CILCUV) (Geo)C27H36N3Lu
  7136 Lu(III)C3N3 (CILCUV)C27H36N3Lu
  7137 Lutetium complex, CCDC: XEPLUZ (Geo)C40H32N8Lu
  7138 Lu(0)N8 (XEPLOT) (Geo)C40H32N8Lu
  7139 Lutetium complex, CCDC: DIHZID (Geo)C51H83N8Lu
  7140 Lutetium complex, CCDC: DICBUM (Geo)C64H32N16Lu
  7141 Lu(Cp)2CO (BTHFLU) (Geo)C16H25OLu
  7142 Lu(Cp)2CO (BTHFLU)C16H25OLu
  7143 Lu(III)(Cp)3O (DEYYOV) (Geo)C19H23OLu
  7144 Lu(III)(Cp)3O (DEYYOV) C19H23OLu
  7145 Lu(III)(Cp)2NO (JENNEV) (Geo)C20H26NOLu
  7146 Lu(III)(Cp)2NO (JENNEV)C20H26NOLu
  7147 Lu(C8)CNO (DELSIW) (Geo)C21H28NOLu
  7148 Lu(C8)CNO (DELSIW)C21H28NOLu
  7149 Lutetium complex, CCDC: VEQGAZ (Geo)C27H27N4O3Lu
  7150 Lutetium complex, CCDC: DICCAT (Geo)C34H23N8O4Lu
  7151 Lutetium complex, CCDC: POGWEN (Geo)C44H67O5Lu
  7152 Lutetium complex, CCDC: XECQUR (Geo)C15H21N3O5Lu
  7153 Lutetium complex, CCDC: UFIROQ (Geo)C48H66N8O5Lu
  7154 Lu(III)O6 (LUTMHP) (Geo)C15H21O6Lu


ΔHf: -33.1 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.
  
 PULAY GNORM=2 PM7
Lu(III)(Cp)3O (DEYYOV)
 H=-33.1 HR=PW91D
 Lu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.22523348 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.59922494 +1  113.6874972 +1    0.0000000 +0     1     2     0
  C     1.42283572 +1   78.3712396 +1   -9.2209159 +1     3     1     2
  C     1.42566767 +1  108.0438615 +1   66.4877100 +1     4     3     1
  C     2.64972128 +1  111.1738451 +1  112.2943673 +1     1     2     3
  C     1.41567756 +1   76.2381390 +1   17.1724950 +1     6     1     2
  C     1.43528002 +1  108.0884969 +1   65.4761099 +1     7     6     1
  C     1.41828827 +1  107.7571715 +1    1.7600037 +1     8     7     6
  C     1.43070464 +1  108.4413502 +1   -3.5941942 +1     9     8     7
  C     2.60587874 +1  124.5528230 +1  129.8913579 +1     1     2     6
  C     1.43544556 +1   72.7122030 +1   96.2009059 +1    11     1     2
  C     1.42715107 +1  107.7554078 +1  -70.4731454 +1    12    11     1
  C     1.42484951 +1  108.0192060 +1    1.0344462 +1    13    12    11
  C     1.42452696 +1  108.1304343 +1   -1.5714133 +1    14    13    12
  C     1.44503540 +1  125.2102692 +1 -106.2352315 +1     2     1     3
  C     1.53378214 +1  108.3907146 +1  160.5746900 +1    16     2     1
  C     1.53124666 +1  104.4461755 +1  -10.3272171 +1    17    16     2
  C     1.44418439 +1  124.8042252 +1  166.5800458 +1     2     1    16
  H     2.23150089 +1  130.9983689 +1    5.5658304 +1     5     4     3
  H     2.24220026 +1   84.9461536 +1  133.1801314 +1     3     1     4
  H     1.08095908 +1  124.6510399 +1  101.2187044 +1     3     1    21
  H     1.07615625 +1  125.5622930 +1  172.3219900 +1     4     3     5
  H     1.07652597 +1  125.4396607 +1  167.0698373 +1     5     4    20
  H     1.08040426 +1  125.1550497 +1 -124.4053111 +1     6     1     7
  H     1.07593063 +1  125.4518500 +1  170.2609035 +1     7     6     8
  H     1.07733950 +1  125.8293858 +1  169.1320821 +1     8     7     9
  H     1.08065920 +1  125.8532233 +1  173.0569271 +1     9     8    10
  H     1.08025250 +1  125.7098325 +1  170.4712541 +1    10     9     8
  H     1.08039292 +1  124.0302630 +1  121.3848003 +1    11     1    12
  H     1.08102851 +1  125.2065753 +1 -167.5576670 +1    12    11    13
  H     1.07807395 +1  125.3497685 +1 -172.1795450 +1    13    12    14
  H     1.07628648 +1  125.9632546 +1 -168.1310603 +1    14    13    15
  H     1.07818463 +1  125.2924331 +1 -171.6143351 +1    15    14    13
  H     1.10624797 +1  105.5172508 +1  122.2140767 +1    16     2    17
  H     1.10727044 +1  105.6107155 +1  116.8781081 +1    16     2    35
  H     1.10611989 +1  110.9779165 +1  120.2304308 +1    17    16    18
  H     1.10497527 +1  111.5176763 +1  118.6067739 +1    17    16    37
  H     1.10660759 +1  111.4496191 +1  -96.4206454 +1    18    17    16
  H     1.10476567 +1  112.4703910 +1 -119.6807716 +1    18    17    39
  H     1.10836118 +1  105.6929694 +1   93.6559629 +1    19     2     1
  H     1.10569342 +1  106.4060498 +1 -117.3909054 +1    19     2    41
  C     1.07820352 +1   30.9219285 +1  -10.7411304 +1    20     5     4
  C     1.08176922 +1   31.5059967 +1  -54.6367103 +1    21     3     1