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

la(ii)(h2o)6r   6388 La(II)(H2O)6 (Geo)

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    #  Species Formula
  6378 Lanthanum complex, CCDC: NEHDAF (Geo)C26H42N8O2La
  6379 Lanthanum complex, CCDC: NAVCOC (Geo)C30H44B2N13O3La
  6380 Lanthanum complex, CCDC: PIBGOW (Geo)C20H40N8O4La
  6381 Lanthanum complex, CCDC: ZIDSOX (Geo)C44H67O5La
  6382 Lanthanum complex, CCDC: LAPTEB10 (Geo)C62H55O5La
  6383 Lanthanum complex, CCDC: ZEJFOJ (Geo)C24H26N4O5La
  6384 Lanthanum(III) hexaquo (Geo)H12O6La
  6385 Lanthanum(III) hexaquoH12O6La
  6386 La(II)(H2O)6 2TgH12O6La
  6387 La(II)(H2O)6H12O6La
  6388 La(II)(H2O)6 (Geo) H12O6La
  6389 La(III)O8 (AQACAL) (Geo)C15H21O6La
  6390 Lanthanum complex, CCDC: XECQEB (Geo)C15H23N3O6La
  6391 Lanthanum complex, CCDC: NASTOQ (Geo)C26H28N8O6La
  6392 Lanthanum complex, CCDC: RIDROL (Geo)H43BC36N11O6La
  6393 Lanthanum complex, CCDC: OFEGIP (Geo)C36H40N8O7La
  6394 Lanthanum complex, CCDC: RIDQUQ (Geo)C40H44B2N13O7La
  6395 La(III)O8 (AQACAL)C15H25O8La
  6396 Lanthanum complex, CCDC: MENQOL (Geo)C24H20N6O8La
  6397 Lanthanum complex, CCDC: QAKWEE (Geo)C32H64N8O8La
  6398 Lanthanum complex, CCDC: BUVVIX01 (Geo)H18O9La


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 PM7
La(II)(H2O)6
 <La-O> GR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.61827900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     4.78633543 +1  133.2943387 +1    0.0000000 +0     1     2     0
  O     2.83954137 +1  145.9300239 +1   40.1673346 +1     1     2     3
  O     4.55263631 +1   28.9180787 +1   68.0157751 +1     1     2     4
  O     3.37881748 +1   78.3016929 +1   93.8204425 +1     1     2     5
  O     3.38702149 +1   77.8425491 +1 -139.6460104 +1     1     6     2
  H     0.97280470 +1  132.7649276 +1   71.2258100 +1     2     1     3
  H     1.03529768 +1  125.0704059 +1 -179.7392893 +1     2     1     8
  H     0.96968899 +1  128.3211625 +1 -138.8435493 +1     7     1     4
  H     0.96904647 +1  128.5519403 +1 -179.9037880 +1     7     1    10
  H     0.96971948 +1  133.9955941 +1   98.0308336 +1     4     1     2
  H     1.01218261 +1  123.5230199 +1 -179.4163444 +1     4     1    12
  H     0.96968871 +1  126.1622064 +1  172.7740679 +1     6     1     2
  H     0.96864782 +1  130.7001546 +1 -178.1270281 +1     6     1    14
  H     0.96658268 +1  127.2770946 +1   42.2658353 +1     3     1     2
  H     0.96586449 +1  127.2808805 +1  178.2386856 +1     3     1    16
  H     0.96866392 +1  126.2603637 +1   89.5097622 +1     5     1     2
  H     0.96943379 +1  127.9138817 +1 -173.8737765 +1     5     1    18