Accuracy

la(iii)(h2o)6r   6383 Lanthanum(III) hexaquo (Geo)

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    #  Species Formula
  6373 Lanthanum complex, CCDC: ZEHTUB (Geo)C64H32N16La
  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) hexaquoH12O6La
  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


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
 <La-O> GR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.51811800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.75626607 +1   90.7347706 +1    0.0000000 +0     1     2     0
  O     2.75383346 +1   93.3234636 +1   90.1681299 +1     1     2     3
  O     2.76050734 +1   90.2425453 +1   89.8210118 +1     1     2     4
  O     2.75078629 +1   94.9545259 +1   90.0451184 +1     1     2     5
  O     2.81321207 +1   86.9459999 +1  179.5771154 +1     1     6     2
  H     0.99843776 +1  129.4277847 +1   -0.0747012 +1     2     1     3
  H     0.99841147 +1  129.2745412 +1  179.4198686 +1     2     1     8
  H     0.98715037 +1  129.3143601 +1  -94.9774909 +1     7     1     4
  H     0.98705853 +1  129.3038849 +1 -179.8473653 +1     7     1    10
  H     0.98883337 +1  130.1202309 +1    1.9544196 +1     4     1     2
  H     0.98907360 +1  128.5182198 +1 -179.8862902 +1     4     1    12
  H     0.98946548 +1  128.6256413 +1 -176.0992439 +1     6     1     2
  H     0.98931924 +1  130.0708619 +1  179.7331026 +1     6     1    14
  H     0.98927714 +1  129.2620034 +1   87.4222642 +1     3     1     2
  H     0.98937234 +1  129.3800517 +1  177.8204917 +1     3     1    16
  H     0.98921459 +1  129.2716808 +1   94.2605469 +1     5     1     2
  H     0.98905934 +1  129.3610526 +1  177.2690906 +1     5     1    18