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

La(III)O5N2Cl2(plus) (TESQOX)   6467 La(III)O5N2Cl2(+) (TESQOX)

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    #  Species Formula
  6457 Lanthanum complex, CCDC: CEFQOT (Geo)C27H32N9OS3La
  6458 Lanthanum complex, CCDC: XERCAY (Geo)C29H38N5O4S3La
  6459 Lanthanum complex, CCDC: FICJEG (Geo)C43H46N3O13S3La
  6460 Lanthanum complex, CCDC: DMSOLA01 (Geo)C8H24N3O13S4La
  6461 La(III)S6O2 (TEPSOW01) (Geo)C13H30N3O2S8La
  6462 Lanthanum(I) chloride (Geo)ClLa
  6463 Lanthanum(I) chlorideClLa
  6464 Lanthanum(III) oxide chlorideOClLa
  6465 Lanthanum(III) oxide chloride (Geo)OClLa
  6466 La(III)O5N2Cl2(+) (TESQOX) (Geo)C16H32N2O5Cl2La
  6467 La(III)O5N2Cl2(+) (TESQOX) C16H32N2O5Cl2La
  6468 La(III)O6Cl2(+) (SEZFAE) (Geo)C6H24N12O6Cl2La
  6469 La(III)O6Cl2(+) (SEZFAE)C6H24N12O6Cl2La
  6470 Lanthanum(III) trichloride (Geo)Cl3La
  6471 Lanthanum(III) trichlorideCl3La
  6472 La(III)O5Cl3 (WIJGOL) (Geo)C9H20O5Cl3La
  6473 La(III)O5Cl3 (WIJGOL)C9H20O5Cl3La
  6474 La(III)O5Cl3 (YICCES) (Geo)C10H20O5Cl3La
  6475 La(III)O5Cl3 (YICCES)C10H20O5Cl3La
  6476 Lanthanum(III) tetrachloride (Geo)Cl4La
  6477 Lanthanum(III) tetrachloride, anionCl4La


ΔHf: -237.3 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.
  
 CHARGE=1 PM7
La(III)O5N2Cl2(+) (TESQOX)
 H=-237.3 HR=PW91D
 La    -0.56635631 +1  -0.26212711 +1   0.02762772 +1
 Cl     1.67677455 +1   0.14558243 +1  -0.92032525 +1
 Cl    -0.50416900 +1   2.04933554 +1   0.90380873 +1
  O    -2.29195862 +1  -3.11712484 +1  -0.01036249 +1
  N    -2.30012616 +1  -0.17795107 +1  -1.13455358 +1
  O     0.79625896 +1  -2.36117413 +1  -1.80758018 +1
  O    -3.23092906 +1   0.47876087 +1   1.76566941 +1
  O    -0.80358040 +1   0.17451569 +1   3.04650847 +1
  N     0.12898398 +1  -1.83124453 +1   1.19112943 +1
  C    -2.67775424 +1  -1.51586272 +1  -1.78334601 +1
  C    -3.27678831 +1  -2.59345574 +1  -0.86435535 +1
  C    -2.30857561 +1  -2.62767335 +1   1.32404624 +1
  C    -0.86997554 +1  -2.81183176 +1   1.81158435 +1
  C    -2.00689879 +1   0.80669266 +1  -2.30581229 +1
  C    -1.31806962 +1   0.19585573 +1  -3.54184006 +1
  C     0.59029672 +1  -1.26946751 +1  -3.81842586 +1
  C     0.40165574 +1  -2.63826716 +1  -3.13926350 +1
  C     0.64354657 +1  -3.38848864 +1  -0.85005986 +1
  C     1.15776756 +1  -2.72956695 +1   0.43974337 +1
  C    -3.62411879 +1   0.32873447 +1  -0.51738865 +1
  C    -3.54472618 +1   1.30723194 +1   0.65829262 +1
  C    -2.89302938 +1   1.17295365 +1   2.96314858 +1
  C    -2.03649506 +1   0.17812765 +1   3.75212561 +1
  C     0.19056071 +1  -0.68779891 +1   3.54836896 +1
  C     0.98037365 +1  -1.22262875 +1   2.33972975 +1
  H    -3.40715910 +1  -1.33681416 +1  -2.61334711 +1
  H    -1.75647815 +1  -1.94432816 +1  -2.25854339 +1
  H    -4.18622149 +1  -2.27887647 +1  -0.32006535 +1
  H    -3.55695694 +1  -3.48337382 +1  -1.48066029 +1
  H    -2.70074674 +1  -1.60014669 +1   1.41204789 +1
  H    -2.99914031 +1  -3.28851671 +1   1.89799743 +1
  H    -0.86171978 +1  -2.74683228 +1   2.92672401 +1
  H    -0.56681044 +1  -3.86966554 +1   1.59061861 +1
  H    -1.36142290 +1   1.63006698 +1  -1.89418075 +1
  H    -2.94904063 +1   1.30121383 +1  -2.64490194 +1
  H    -1.90578172 +1  -0.58341653 +1  -4.04903052 +1
  H    -1.11204143 +1   1.00741236 +1  -4.28041024 +1
  H     1.65435636 +1  -0.93125783 +1  -3.71848299 +1
  H     0.30155634 +1  -1.28903935 +1  -4.87916179 +1
  H    -0.63059863 +1  -3.01621173 +1  -3.18340211 +1
  H     1.08170822 +1  -3.39662747 +1  -3.57328774 +1
  H    -0.39187696 +1  -3.76434217 +1  -0.80844780 +1
  H     1.30373282 +1  -4.24046500 +1  -1.12533457 +1
  H     1.52349274 +1  -3.52194571 +1   1.13468511 +1
  H     2.06326928 +1  -2.10760541 +1   0.17466208 +1
  H    -4.22438648 +1  -0.54388097 +1  -0.14950732 +1
  H    -4.25279092 +1   0.78793923 +1  -1.32120050 +1
  H    -4.55374966 +1   1.74376823 +1   0.84301623 +1
  H    -2.85002563 +1   2.15920347 +1   0.53392251 +1
  H    -3.84014305 +1   1.40151755 +1   3.48766344 +1
  H    -2.34158409 +1   2.11520359 +1   2.76016883 +1
  H    -2.47706356 +1  -0.83219190 +1   3.76972098 +1
  H    -1.86440637 +1   0.53490055 +1   4.78666006 +1
  H    -0.22040301 +1  -1.48870128 +1   4.18657866 +1
  H     0.86376039 +1  -0.05490264 +1   4.17630626 +1
  H     1.71879139 +1  -1.97338858 +1   2.71357243 +1
  H     1.59026957 +1  -0.38598696 +1   1.89687155 +1
  O    -0.07075655 +1  -0.26456947 +1  -3.07903997 +1