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

La(III)O11 (POHDUL)   6420 La(III)O11 (POHDUL)

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    #  Species Formula
  6410 Lanthanum complex, CCDC: APBNLA (Geo)C23H21N8O11La
  6411 Lanthanum complex, CCDC: DUBWEC (Geo)C13H14N9O11La
  6412 La(III)O9(3-) (PEWJIK) (Geo)C12H18O12La
  6413 La(III)O9(3-) (PEWJIK)C12H18O12La
  6414 Lanthanum complex, CCDC: XALSOS (Geo)C18H24N4O12La
  6415 Lanthanum complex, CCDC: GOZBIG (Geo)H8N3O13La
  6416 Lanthanum complex, CCDC: LIWQEN (Geo)C26H38N5O13La
  6417 Lanthanum complex, CCDC: PUZHOH (Geo)C28H34N11O13La
  6418 Lanthanum complex, CCDC: ABXALA (Geo)C20H20O14La
  6419 La(III)O11 (POHDUL) (Geo)C8H18N3O14La
  6420 La(III)O11 (POHDUL) C8H18N3O14La
  6421 Lanthanum complex, CCDC: BIZTIN (Geo)C8H18N3O14La
  6422 Lanthanum complex, CCDC: POHDUL (Geo)C8H18N3O14La
  6423 La(III)O11 (CABLAS) (Geo)C10H20N3O14La
  6424 La(III)O11 (CABLAS)C10H20N3O14La
  6425 Lanthanum complex, CCDC: CABLAS01 (Geo)C10H20N3O14La
  6426 Lanthanum complex, CCDC: KIXHAA (Geo)C11H22N3O14La
  6427 Lanthanum complex, CCDC: SIXBIK (Geo)C14H26N3O14La
  6428 Lanthanum complex, CCDC: HEBFUP (Geo)C18H28N3O14La
  6429 Lanthanum complex, CCDC: WEHTAE (Geo)C22H26N3O14La
  6430 Lanthanum complex, CCDC: GOZBEC (Geo)C10H12N6O14La


ΔHf: -490.8 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.
  
 PM7
La(III)O11 (POHDUL)
 H=-490.8 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.47023158 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.17416233 +1   59.6644871 +1    0.0000000 +0     2     1     0
  O     4.84342720 +1   75.7640847 +1  116.5039094 +1     1     2     3
  O     3.55819125 +1   68.6152976 +1   39.6783401 +1     1     2     4
  O     3.54343662 +1   62.7268936 +1   51.1021958 +1     1     2     5
  O     3.46118357 +1  110.1109425 +1    4.4995124 +1     1     2     6
  O     3.51138946 +1  116.3345867 +1  -51.3728829 +1     1     2     7
  O     2.16945374 +1  119.5139854 +1    3.0408549 +1     2     1     3
  O     2.39738857 +1  127.5803061 +1  -99.6578595 +1     1     2     8
  O     2.16527686 +1   66.3196618 +1   48.6250527 +1    10     1     2
  O     2.17208528 +1  126.0280901 +1   -5.1871597 +1    10     1    11
  O     2.51886129 +1   89.6583442 +1 -150.9083904 +1     1     2    10
  O     2.16673650 +1   59.7561483 +1  177.2048474 +1    13     1     2
  O     2.16813054 +1   60.0922929 +1  172.9377471 +1    14    13     1
  C     1.41126212 +1  108.6537150 +1   33.8344176 +1     5     1     2
  C     1.41961477 +1  127.0695021 +1  -76.0036599 +1     6     1     2
  C     1.41000649 +1  108.7149202 +1 -144.6605606 +1     6     1    17
  C     1.42051114 +1  127.2419436 +1   -2.8454924 +1     7     1     2
  C     1.41011435 +1  108.7475923 +1 -145.2639052 +1     7     1    19
  C     1.42043762 +1  125.0775566 +1  105.9400095 +1     8     1     2
  C     1.41219579 +1  110.7061683 +1 -144.2313599 +1     8     1    21
  C     1.42200580 +1  123.4413097 +1  139.6267701 +1     5     1    16
  H     1.10449096 +1  110.3815036 +1 -160.9566416 +1    16     5     1
  H     1.11361839 +1  101.9235324 +1  115.6788451 +1    16     5    24
  H     1.10703615 +1  107.6685163 +1  136.3998523 +1    17     6     1
  H     1.10092378 +1  111.4663416 +1  119.6602069 +1    17     6    26
  H     1.10343316 +1  111.2445263 +1 -163.5798900 +1    18     6     1
  H     1.11380737 +1  102.0976857 +1  115.5793258 +1    18     6    28
  H     1.10144103 +1  110.5699091 +1  -94.0855692 +1    19     7     1
  H     1.10576675 +1  108.3768474 +1 -120.1270025 +1    19     7    30
  H     1.11225571 +1  102.1628113 +1  -44.2124363 +1    20     7     1
  H     1.10459902 +1  110.7917110 +1 -115.2660382 +1    20     7    32
  H     1.10137227 +1  111.3924144 +1 -106.6019702 +1    21     8     1
  H     1.10692178 +1  107.3831783 +1 -119.4423601 +1    21     8    34
  H     1.11368486 +1  102.4771212 +1  -48.3195201 +1    22     8     1
  H     1.10416773 +1  110.9325693 +1 -115.3339048 +1    22     8    36
  H     1.10679390 +1  108.2763390 +1  150.6832457 +1    23     5     1
  H     1.10147700 +1  110.6449446 +1  120.0521350 +1    23     5    38
  N     1.19734047 +1   29.4065135 +1   -3.0944803 +1     9     2     1
  N     1.19829506 +1   29.7564007 +1    5.3379122 +1    12    10     1
  N     1.19976764 +1   30.6475549 +1   -0.3773888 +1    15    14    13
  H     0.95848048 +1   62.7686508 +1   50.1017692 +1     4     1     2
  H     0.95939634 +1   40.3247274 +1  -69.7344067 +1     4     1     3