Accuracy

la(ii)(h2o)6   6386 La(II)(H2O)6

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    #  Species Formula
  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)6 H12O6La
  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
  6395 Lanthanum complex, CCDC: MENQOL (Geo)C24H20N6O8La
  6396 Lanthanum complex, CCDC: QAKWEE (Geo)C32H64N8O8La


ΔHf: -6.5 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=2 UHF SYM PM7
La(II)(H2O)6
 H=-6.5 HR=PW91D
 
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     3.34208260 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.34208260 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     3.34208260 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     3.34208260 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     3.34208260 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     3.34208260 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     0.97095011 +1  128.5347849 +1    0.0000000 +0     2     1     3
  H     0.97095011 +0  128.5347849 +0 -180.0000000 +0     2     1     3
  H     0.97095011 +0  128.5347849 +0    0.0000000 +0     7     1     3
  H     0.97095011 +0  128.5347849 +0  180.0000000 +0     7     1     3
  H     0.97095011 +0  128.5347849 +0   90.0000000 +0     4     1     3
  H     0.97095011 +0  128.5347849 +0  -90.0000000 +0     4     1     3
  H     0.97095011 +0  128.5347849 +0   90.0000000 +0     6     1     3
  H     0.97095011 +0  128.5347849 +0  -90.0000000 +0     6     1     3
  H     0.97095011 +0  128.5347849 +0   90.0000000 +0     3     1     2
  H     0.97095011 +0  128.5347849 +0  -90.0000000 +0     3     1     2
  H     0.97095011 +0  128.5347849 +0   90.0000000 +0     5     1     2
  H     0.97095011 +0  128.5347849 +0  -90.0000000 +0     5     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19