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

La(III)O11 (CABLAS)   6424 La(III)O11 (CABLAS)

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    #  Species Formula
  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
  6431 Lanthanum complex, CCDC: XEMNUY (Geo)C15H21O15La
  6432 Lanthanum complex, CCDC: LANITA (Geo)C12H24N3O15La
  6433 Lanthanum complex, CCDC: ZULFOB (Geo)C10H26N5O15La
  6434 Lanthanum complex, CCDC: BEQPOC (Geo)C30H60N7O15La


ΔHf: -478.0 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.
  
 SHIFT=200 ITRY=100 PM7
La(III)O11 (CABLAS)
 H=-478.0 HR=PW91D
 La     0.47217096 +1  -0.12063215 +1   0.01551945 +1
  O     2.45733007 +1   1.25961195 +1   0.26563775 +1
  O     4.44586726 +1   0.41614460 +1   0.02929163 +1
  O    -2.42881793 +1   2.45808323 +1   0.75082475 +1
  O    -5.07760458 +1   1.43088720 +1  -1.75659112 +1
  O    -3.36989453 +1   4.12505731 +1  -2.16964715 +1
  C    -3.01299852 +1   1.80704058 +1   1.85845225 +1
  C    -4.04012814 +1   0.75665921 +1   1.42963984 +1
  C    -3.95351854 +1  -1.56315263 +1   0.86855944 +1
  C    -5.33642907 +1  -1.58340401 +1   0.21000553 +1
  C    -5.54866916 +1  -0.88014251 +1  -2.07108961 +1
  C    -4.47025165 +1   0.20546294 +1  -2.13954982 +1
  C    -5.02606048 +1   2.46191931 +1  -2.71976463 +1
  C    -3.60507943 +1   2.97913324 +1  -2.96861723 +1
  C    -2.50309055 +1   3.94143181 +1  -1.06895345 +1
  C    -3.28664632 +1   3.41933608 +1   0.13911524 +1
  N     3.25712531 +1   0.30220089 +1  -0.00488021 +1
  O     2.69183116 +1  -0.81282453 +1  -0.32370542 +1
  N    -0.90174815 +1   0.05340405 +1  -2.44889207 +1
  O    -0.56654877 +1  -1.07582984 +1  -1.96426273 +1
  O    -0.51099816 +1   1.08381269 +1  -1.78632493 +1
  O    -1.54206260 +1   0.16366409 +1  -3.45629560 +1
  N    -0.61102189 +1  -1.20629268 +1   2.37829413 +1
  O    -0.20251416 +1   0.01152646 +1   2.28454608 +1
  O    -0.33568780 +1  -1.95471755 +1   1.38136821 +1
  O    -1.19452857 +1  -1.60104238 +1   3.34499127 +1
  H    -3.46879522 +1   2.54363353 +1   2.54543487 +1
  H    -2.14226788 +1   1.35153651 +1   2.36889194 +1
  H    -4.71851579 +1   1.15073278 +1   0.64605366 +1
  H    -4.62771603 +1   0.40158191 +1   2.29296809 +1
  H    -4.00138894 +1  -1.91623256 +1   1.91480736 +1
  H    -3.24500805 +1  -2.20073101 +1   0.29855268 +1
  H    -5.89272642 +1  -0.64636034 +1   0.36560134 +1
  H    -5.94152819 +1  -2.42768792 +1   0.59974999 +1
  H    -6.53522780 +1  -0.45169400 +1  -1.81892551 +1
  H    -5.62735731 +1  -1.45097949 +1  -3.01662641 +1
  H    -3.99631573 +1   0.25770986 +1  -3.13093739 +1
  H    -3.68471775 +1   0.02978266 +1  -1.37762272 +1
  H    -5.50602019 +1   2.12291446 +1  -3.65396880 +1
  H    -5.65336211 +1   3.24618831 +1  -2.24730859 +1
  H    -3.49350625 +1   3.37457384 +1  -3.99779891 +1
  H    -2.84490191 +1   2.19636799 +1  -2.80709895 +1
  H    -2.11884874 +1   4.96616804 +1  -0.90630908 +1
  H    -1.65626175 +1   3.27788876 +1  -1.32178337 +1
  H    -3.51141379 +1   4.21157534 +1   0.87101854 +1
  H    -4.22823975 +1   2.93692175 +1  -0.18631431 +1
  O    -3.29907257 +1  -0.30885594 +1   0.84785649 +1
  O    -5.18922404 +1  -1.90114378 +1  -1.16258731 +1