Accuracy

lanthanum(iii) hexaquo   6384 Lanthanum(III) hexaquo

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    #  Species Formula
  6374 Lanthanum complex, CCDC: TUPWEG (Geo)C72H40N16La
  6375 Lanthanum complex, CCDC: EGOBAD (Geo)C27H30B3N18La
  6376 La(III)(Cp)3O (PEWXUK) (Geo)C21H27O2La
  6377 Lanthanum complex, CCDC: NEHDAF (Geo)C26H42N8O2La
  6378 Lanthanum complex, CCDC: NAVCOC (Geo)C30H44B2N13O3La
  6379 Lanthanum complex, CCDC: PIBGOW (Geo)C20H40N8O4La
  6380 Lanthanum complex, CCDC: ZIDSOX (Geo)C44H67O5La
  6381 Lanthanum complex, CCDC: LAPTEB10 (Geo)C62H55O5La
  6382 Lanthanum complex, CCDC: ZEJFOJ (Geo)C24H26N4O5La
  6383 Lanthanum(III) hexaquo (Geo)H12O6La
  6384 Lanthanum(III) hexaquo H12O6La
  6385 La(II)(H2O)6 2TgH12O6La
  6386 La(II)(H2O)6H12O6La
  6387 La(II)(H2O)6 (Geo)H12O6La
  6388 La(III)O8 (AQACAL) (Geo)C15H21O6La
  6389 Lanthanum complex, CCDC: XECQEB (Geo)C15H23N3O6La
  6390 Lanthanum complex, CCDC: NASTOQ (Geo)C26H28N8O6La
  6391 Lanthanum complex, CCDC: RIDROL (Geo)H43BC36N11O6La
  6392 Lanthanum complex, CCDC: OFEGIP (Geo)C36H40N8O7La
  6393 Lanthanum complex, CCDC: RIDQUQ (Geo)C40H44B2N13O7La
  6394 La(III)O8 (AQACAL)C15H25O8La


ΔHf: 283.2 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=3 PM7
Lanthanum(III) hexaquo
 H=283.2 HR=PW91D
 La     0.00030546 +1   0.00046065 +1   0.00017836 +1
  O     2.73264518 +1  -0.00027682 +1  -0.00000170 +1
  O    -0.00273236 +1   2.73279259 +1  -0.00047626 +1
  O    -0.00593941 +1   0.00224663 +1  -2.73390422 +1
  O     0.00524117 +1  -2.73391643 +1  -0.00437270 +1
  O    -0.00408569 +1   0.00562479 +1   2.73266025 +1
  O    -2.73431325 +1  -0.01042478 +1   0.00257631 +1
  H     3.36119734 +1   0.76516264 +1   0.00042579 +1
  H     3.36012706 +1  -0.76602639 +1  -0.00062644 +1
  H    -3.36535061 +1   0.75256545 +1   0.00325914 +1
  H    -3.35830447 +1  -0.77819562 +1   0.00278594 +1
  H     0.75730285 +1   0.00365948 +1  -3.36397528 +1
  H    -0.77346020 +1   0.00147100 +1  -3.35952193 +1
  H    -0.77127114 +1   0.00555687 +1   3.35911739 +1
  H     0.75988894 +1   0.00761158 +1   3.36257700 +1
  H    -0.00363866 +1   3.36053652 +1  -0.76627795 +1
  H    -0.00348220 +1   3.36110331 +1   0.76484808 +1
  H     0.00617928 +1  -3.36361204 +1   0.75995558 +1
  H     0.00636562 +1  -3.36010654 +1  -0.77090849 +1