Accuracy

la(ii)(nh3)6r   6370 La(II)(NH3)6 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  6360 Barium monoiodideIBa
  6361 Barium diiodide (Geo)I2Ba
  6362 Barium diiodideI2Ba
  6363 Lanthanum, cationLa
  6364 Lanthanum, atomLa
  6365 Trimethyl lanthanum (Geo)C3H9La
  6366 Trimethyl lanthanumC3H9La
  6367 Tricyclopentadienyl lanthanum(III)C15H15La
  6368 Lanthanum(II) tetracyanide 2EC4N4La
  6369 La(II)(NH3)6H18N6La
  6370 La(II)(NH3)6 (Geo) H18N6La
  6371 Lanthanum complex, CCDC: XONXUT (Geo)C45H33N9La
  6372 Lanthanum complex, CCDC: ZAZQAS (Geo)C76H44N12La
  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


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.
  
 UHF CHARGE=2 SYMMETRY PM7
La(II)(NH3)6
 <La-N> GR=PW91D
 
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.76263400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.76263400 +0   82.6518055 +1    0.0000000 +0     1     2     0
  N     2.76263400 +0   96.3896471 +1  176.6571045 +1     1     3     2
  N     2.76263400 +0   98.3349429 +1  179.1123002 +1     1     2     3
  N     2.76263400 +0   81.1248767 +1  -76.2148210 +1     1     2     5
  H     1.02093265 +1  116.2834185 +1   53.7440296 +1     6     1     2
  H     1.02117470 +1  112.0183772 +1 -120.9649590 +1     6     1     7
  H     1.02110863 +1  111.7352180 +1    8.3803948 +1     5     1     2
  H     1.02078585 +1  116.2308967 +1 -120.8163897 +1     5     1     9
  H     1.02077562 +1  112.2586738 +1  179.5145848 +1     4     1     5
  H     1.02107117 +1  112.3287332 +1  118.0853198 +1     4     1    11
  H     1.02083062 +1  112.1685093 +1 -176.0493247 +1     3     1     2
  H     1.02098425 +1  112.1831842 +1 -117.9383816 +1     3     1    13
  H     1.02079514 +1  111.8087540 +1   72.3667150 +1     2     1     3
  H     1.02095616 +1  116.5955888 +1 -121.0391992 +1     2     1    15
  N     2.76263400 +0   96.7333435 +1 -179.8955146 +1     1     2     6
  H     1.02116882 +1  116.1771099 +1  135.3252019 +1    17     1     2
  H     1.02093486 +1  112.6232947 +1 -121.2569649 +1    17     1    18
  H     1.02070353 +1  112.1106401 +1 -121.3271365 +1     2     1    16
  H     1.02102270 +1  116.2245688 +1 -120.9532919 +1     3     1    14
  H     1.02106570 +1  115.9991417 +1  120.8992328 +1     4     1    12
  H     1.02105465 +1  112.5695785 +1 -121.3396360 +1     5     1    10
  H     1.02106852 +1  112.1387617 +1 -117.7884901 +1     6     1     8
  H     1.02113730 +1  111.7496151 +1 -118.0032022 +1    17     1    19
 
   2  1    3    4    5    6   17