Accuracy

La(III)O5N2Cl2(plus) (TESQOX)   6466 La(III)O5N2Cl2(+) (TESQOX)

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    #  Species Formula
  6456 Lanthanum complex, CCDC: CEFQOT (Geo)C27H32N9OS3La
  6457 Lanthanum complex, CCDC: XERCAY (Geo)C29H38N5O4S3La
  6458 Lanthanum complex, CCDC: FICJEG (Geo)C43H46N3O13S3La
  6459 Lanthanum complex, CCDC: DMSOLA01 (Geo)C8H24N3O13S4La
  6460 La(III)S6O2 (TEPSOW01) (Geo)C13H30N3O2S8La
  6461 Lanthanum(I) chloride (Geo)ClLa
  6462 Lanthanum(I) chlorideClLa
  6463 Lanthanum(III) oxide chlorideOClLa
  6464 Lanthanum(III) oxide chloride (Geo)OClLa
  6465 La(III)O5N2Cl2(+) (TESQOX) (Geo)C16H32N2O5Cl2La
  6466 La(III)O5N2Cl2(+) (TESQOX) C16H32N2O5Cl2La
  6467 La(III)O6Cl2(+) (SEZFAE) (Geo)C6H24N12O6Cl2La
  6468 La(III)O6Cl2(+) (SEZFAE)C6H24N12O6Cl2La
  6469 Lanthanum(III) trichloride (Geo)Cl3La
  6470 Lanthanum(III) trichlorideCl3La
  6471 La(III)O5Cl3 (WIJGOL) (Geo)C9H20O5Cl3La
  6472 La(III)O5Cl3 (WIJGOL)C9H20O5Cl3La
  6473 La(III)O5Cl3 (YICCES) (Geo)C10H20O5Cl3La
  6474 La(III)O5Cl3 (YICCES)C10H20O5Cl3La
  6475 Lanthanum(III) tetrachloride (Geo)Cl4La
  6476 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