Accuracy

La(III)O8 (AQACAL)   6394 La(III)O8 (AQACAL)

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    #  Species Formula
  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
  6394 La(III)O8 (AQACAL) C15H25O8La
  6395 Lanthanum complex, CCDC: MENQOL (Geo)C24H20N6O8La
  6396 Lanthanum complex, CCDC: QAKWEE (Geo)C32H64N8O8La
  6397 Lanthanum complex, CCDC: BUVVIX01 (Geo)H18O9La
  6398 Lanthanum complex, CCDC: PUHYAS (Geo)C15H17N5O9La
  6399 Lanthanum complex, CCDC: PAFNEP (Geo)C24H16N7O9La
  6400 Lanthanum complex, CCDC: WAVNAI (Geo)C35H42N7O9La
  6401 Lanthanum complex, CCDC: EPAILA (Geo)C22H26N9O9La
  6402 Lanthanum complex, CCDC: NOHNIH (Geo)C22H34N2O10La
  6403 Lanthanum complex, CCDC: DUCBOS (Geo)C13H12N9O10La
  6404 Lanthanum complex, CCDC: YUCXAV (Geo)C8H24NO11La


ΔHf: -536.1 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.
  
 PM7
La(III)O8 (AQACAL)
 H=-536.1 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.34308554 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.32701595 +1   74.8403578 +1    0.0000000 +0     1     2     0
  O     4.89093096 +1   97.7683709 +1 -159.9441553 +1     1     2     3
  C     3.26339289 +1  122.1643579 +1  -88.4901888 +1     1     2     4
  C     1.49801382 +1  131.8044566 +1  -84.0661628 +1     5     1     2
  C     3.81860013 +1   89.8348731 +1 -162.3339079 +1     5     1     6
  C     2.35033145 +1  105.6853426 +1    1.0353525 +1     3     1     2
  C     1.25422640 +1  134.9200023 +1    0.8144404 +1     3     1     8
  C     1.50101836 +1  115.0168200 +1  178.4998088 +1     9     3     1
  C     2.32893706 +1  170.1384128 +1   -4.8001714 +1     2     1     3
  C     3.28909255 +1  114.5895848 +1  135.1900733 +1     1     2     5
  C     1.39107243 +1   99.0309349 +1  165.2078050 +1    12     1     2
  C     1.40414839 +1  127.2021688 +1   -5.7478853 +1    13    12     1
  C     1.50528112 +1  118.2084998 +1 -174.3040824 +1    14    13    12
  H     4.54018078 +1  158.2341485 +1 -143.5197798 +1     1     2    12
  O     1.26421676 +1   27.1681292 +1 -157.5967181 +1    12     1    13
  O     1.24908786 +1  125.9077028 +1 -178.1931402 +1    14    13    15
  O     2.92300892 +1  111.1437232 +1   71.3497101 +1     1     2    16
  O     1.27192802 +1   28.0207730 +1 -138.4482026 +1     5     1     7
  O     0.95558623 +1   82.3274459 +1 -108.5419278 +1    16     1     2
  H     2.17269451 +1  164.3197827 +1  -16.8918166 +1    12     1    17
  H     1.78246806 +1   65.3120976 +1    3.5770740 +1    22    12     1
  H     2.11654052 +1  127.4088303 +1  155.8673384 +1     5     1    20
  H     1.09545667 +1  112.5513485 +1  170.2591163 +1     6     5     1
  H     1.09981982 +1  111.6938398 +1 -121.9455106 +1     6     5    25
  H     1.10783597 +1  109.7533916 +1 -118.1772392 +1     6     5    26
  H     1.09688886 +1   98.1603002 +1 -151.7192597 +1     7     5     1
  H     1.10320675 +1  134.7575848 +1  124.2706090 +1     7     5    28
  H     1.09662532 +1   99.4745808 +1  125.8452199 +1     7     5    29
  H     1.08707353 +1  142.8878164 +1  178.9920037 +1     8     3     1
  H     1.09843586 +1  111.1930905 +1 -119.4587128 +1    10     9     3
  H     1.09834429 +1  111.2644269 +1 -120.0849739 +1    10     9    32
  H     1.10234087 +1  111.4117446 +1 -119.9969930 +1    10     9    33
  H     1.09847842 +1  122.5031698 +1  -70.6514273 +1    11     2     1
  H     1.09829267 +1  123.2569354 +1  148.0544799 +1    11     2    35
  H     1.10194302 +1   82.3166505 +1  105.9935461 +1    11     2    36
  H     1.08847232 +1  116.5670158 +1  179.6791087 +1    13    12    14
  H     1.10345209 +1  111.9824292 +1  175.7753526 +1    15    14    13
  H     1.09729334 +1  111.2700450 +1 -120.2607977 +1    15    14    39
  H     1.09802782 +1  111.1235353 +1 -120.1626426 +1    15    14    40
  H     0.94904350 +1   97.5482738 +1  -17.3978645 +1     4     1     2
  H     0.97368224 +1   28.1385778 +1 -107.6192103 +1     4     1    42
  H     0.96278103 +1  104.1974196 +1  -25.8564224 +1    21    16     1
  C     1.25243905 +1  134.4742991 +1   -1.4595526 +1     2     1     3
  C     1.09996214 +1   35.5456646 +1  -34.7820517 +1    23    22    12
  C     1.23488172 +1  117.2229024 +1 -143.9421634 +1    19     1     2
  C     1.08640494 +1   35.3576980 +1  -25.8986854 +1    24     5     1
  H     1.11255981 +1  105.7775943 +1 -115.3776434 +1    46    23    22