Accuracy

La(III)O9(3-) (PEWJIK)   6412 La(III)O9(3-) (PEWJIK)

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    #  Species Formula
  6402 Lanthanum complex, CCDC: NOHNIH (Geo)C22H34N2O10La
  6403 Lanthanum complex, CCDC: DUCBOS (Geo)C13H12N9O10La
  6404 Lanthanum complex, CCDC: YUCXAV (Geo)C8H24NO11La
  6405 Lanthanum complex, CCDC: ZAMHEA (Geo)C10H18N2O11La
  6406 Lanthanum complex, CCDC: JIJFIR (Geo)C10H12N5O11La
  6407 Lanthanum complex, CCDC: XAWVUM (Geo)C17H19N6O11La
  6408 Lanthanum complex, CCDC: MILWEJ (Geo)C12H28N7O11La
  6409 Lanthanum complex, CCDC: APBNLA (Geo)C23H21N8O11La
  6410 Lanthanum complex, CCDC: DUBWEC (Geo)C13H14N9O11La
  6411 La(III)O9(3-) (PEWJIK) (Geo)C12H18O12La
  6412 La(III)O9(3-) (PEWJIK) C12H18O12La
  6413 Lanthanum complex, CCDC: XALSOS (Geo)C18H24N4O12La
  6414 Lanthanum complex, CCDC: GOZBIG (Geo)H8N3O13La
  6415 Lanthanum complex, CCDC: LIWQEN (Geo)C26H38N5O13La
  6416 Lanthanum complex, CCDC: PUZHOH (Geo)C28H34N11O13La
  6417 Lanthanum complex, CCDC: ABXALA (Geo)C20H20O14La
  6418 La(III)O11 (POHDUL) (Geo)C8H18N3O14La
  6419 La(III)O11 (POHDUL)C8H18N3O14La
  6420 Lanthanum complex, CCDC: BIZTIN (Geo)C8H18N3O14La
  6421 Lanthanum complex, CCDC: POHDUL (Geo)C8H18N3O14La
  6422 La(III)O11 (CABLAS) (Geo)C10H20N3O14La


ΔHf: -717.8 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=-3 PM7
La(III)O9(3-) (PEWJIK)
 H=-717.8 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.37716244 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.20556471 +1  155.1168209 +1    0.0000000 +0     2     1     0
  O     2.44868697 +1   88.7858205 +1   91.3343375 +1     1     2     3
  O     2.20869605 +1  179.9970841 +1 -121.2475064 +1     4     1     2
  C     1.23199503 +1   28.1395313 +1  106.9133494 +1     3     2     1
  C     1.23356614 +1   27.6854854 +1  137.1328863 +1     5     4     1
  C     1.52151007 +1  119.5932255 +1  178.4330401 +1     6     3     2
  C     1.52994457 +1  118.7596849 +1 -179.8253853 +1     7     5     4
  O     2.36403521 +1   87.7390726 +1 -170.5681086 +1     1     2     4
  O     2.47461279 +1   87.6406734 +1   83.2657684 +1     1     2    10
  O     2.20538892 +1  153.8038127 +1   11.3476399 +1    10     1     2
  O     2.20832970 +1  156.5640489 +1  -70.1850237 +1    11     1     2
  O     2.34591616 +1   94.3573306 +1 -177.8216567 +1     1     2    11
  O     2.50711382 +1  179.6399838 +1  -41.9472642 +1     1     2    14
  C     1.23248574 +1   28.2486865 +1  109.7346542 +1    12    10     1
  C     1.23551364 +1   27.7590301 +1  103.3322425 +1    13    11     1
  C     1.26556205 +1  146.8857599 +1  164.2356545 +1    14     1     2
  C     1.25641220 +1  145.3844352 +1 -110.4101678 +1    15     1    14
  C     1.51923399 +1  119.8618271 +1  178.6245543 +1    16    12    10
  C     1.52669543 +1  118.8871439 +1  178.9968820 +1    17    13    11
  O     1.23094860 +1  124.4079100 +1  168.2201035 +1    18    14     1
  C     1.52170817 +1  116.7470518 +1  178.5264424 +1    18    14    22
  O     1.23396660 +1  125.4510032 +1  156.0365875 +1    19    15     1
  C     1.53017977 +1  116.0849596 +1  179.5547528 +1    19    15    24
  H     1.10770658 +1  110.2143182 +1  117.0776594 +1     8     6     3
  H     1.09274852 +1  110.6454084 +1  117.2110205 +1     8     6    26
  H     1.08630963 +1  111.5046166 +1  122.4268831 +1     8     6    27
  H     1.09379615 +1  110.0728726 +1 -117.4454466 +1     9     7     5
  H     1.10022288 +1  109.9036435 +1 -117.2704646 +1     9     7    29
  H     1.08570642 +1  111.1578591 +1 -120.9543670 +1     9     7    30
  H     1.09310824 +1  110.8058828 +1 -129.5519497 +1    20    16    12
  H     1.08545011 +1  111.7363944 +1  123.2347646 +1    20    16    32
  H     1.11100327 +1  109.7327665 +1  120.3091499 +1    20    16    33
  H     1.08585059 +1  111.3215889 +1   -4.7077058 +1    21    17    13
  H     1.10460153 +1  109.9895149 +1  120.3005898 +1    21    17    35
  H     1.09263354 +1  110.2592881 +1  117.4323284 +1    21    17    36
  H     1.09317996 +1  110.2743266 +1  -69.6223239 +1    23    18    14
  H     1.08730528 +1  111.1469814 +1 -121.0994148 +1    23    18    38
  H     1.10778489 +1  111.4639450 +1 -120.4632866 +1    23    18    39
  H     1.08584740 +1  111.1383705 +1 -177.1192958 +1    25    19    15
  H     1.10096702 +1  109.9580361 +1 -120.4612958 +1    25    19    41
  H     1.09429056 +1  110.0898914 +1 -117.9692852 +1    25    19    42