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

La(III)(Cp)2O2I (WELPAE)   6491 La(III)(Cp)2O2I (WELPAE)

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    #  Species Formula
  6481 Lanthanum(I) bromide (Geo)BrLa
  6482 Lanthanum(III) tribromide (Geo)Br3La
  6483 Lanthanum(III) tribromideBr3La
  6484 Lanthanum(III) tetrabromide (Geo)Br4La
  6485 Lanthanum(III) tetrabromideBr4La
  6486 Tetrabromo-(diglyme-O,O',O'')-lanthanum(iii) in RIGYUB (Geo)C6H14O3Br4La
  6487 Lanthanum(III) hexabromide (Geo)Br6La
  6488 Lanthanum(III) hexabromideBr6La
  6489 Lanthanum(I) iodide (Geo)ILa
  6490 La(III)(Cp)2O2I (WELPAE) (Geo)C16H22O2ILa
  6491 La(III)(Cp)2O2I (WELPAE) C16H22O2ILa
  6492 La(III)O4I3 (RONMEM) (Geo)C16H32O4I3La
  6493 Lanthanum(III) tetraiodide (Geo)I4La
  6494 Lanthanum(III) tetraiodideI4La
  6495 Lanthanum(III) hexaiodide (Geo)I6La
  6496 Lanthanum(III) hexaiodideI6La
  6497 Lanthanum, dimer (Geo)La2
  6498 Lanthanum, dimerLa2
  6499 Lanthanum complex, CCDC: EBEGOH (Geo)C48H46N4O12La2
  6500 Lanthanum complex, CCDC: PUWZIQ (Geo)C54H58N4O12La2
  6501 Lanthanum complex, CCDC: HUFQOO (Geo)C66H46N4O12La2


ΔHf: -135.3 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.
  
 PULAY PM7
La(III)(Cp)2O2I (WELPAE)
 H=-135.3 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.68187187 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.99912657 +1   87.7679802 +1    0.0000000 +0     1     2     0
  C     2.96410358 +1  120.1113510 +1 -107.3172000 +1     1     2     3
  C     2.29430655 +1   64.1403097 +1   86.6218628 +1     4     1     2
  C     1.41742385 +1   72.6975014 +1   37.9574488 +1     4     1     5
  C     1.41489072 +1   77.2440697 +1 -113.8724565 +1     4     1     6
  C     1.41650263 +1  108.2417692 +1   66.8586448 +1     7     4     1
  C     1.47903825 +1  161.1841488 +1  104.3885659 +1     5     4     1
  C     1.42980810 +1  110.4072670 +1  -85.7149290 +1     3     1     2
  C     1.41614932 +1  118.1876622 +1  132.6986675 +1     3     1    10
  C     2.84745093 +1  108.5470876 +1 -130.7428891 +1     1     2     4
  C     1.42256938 +1   76.8212138 +1 -150.1886293 +1    12     1     2
  C     1.41756797 +1  107.7666158 +1   73.1310447 +1    13    12     1
  C     1.41961464 +1   78.9152998 +1  111.6656963 +1    12     1    13
  C     1.41649097 +1  107.8539139 +1  -71.5619082 +1    15    12     1
  C     1.47899594 +1  113.7818083 +1  125.2473185 +1    12     1    15
  C     1.52941633 +1  113.7091348 +1  -44.2912815 +1    17    12     1
  C     2.37688458 +1  137.6779806 +1   78.1880921 +1    18    17    12
  H     1.09874999 +1  104.4087898 +1   52.7077259 +1    11     3     1
  H     1.09522326 +1  111.2673863 +1 -120.4130377 +1    11     3    20
  H     1.09676444 +1  110.1224025 +1 -122.6471617 +1    11     3    21
  H     1.09684269 +1   90.5127990 +1  111.0050093 +1    19    18    17
  H     1.09522008 +1   94.7721213 +1  110.4406372 +1    19    18    23
  H     1.09865871 +1  137.7131308 +1  129.9918058 +1    19    18    24
  H     1.07114538 +1  125.8420760 +1  118.3263125 +1     6     4     1
  H     1.07173949 +1  121.7162528 +1 -124.3915143 +1     4     1     7
  H     1.07099240 +1  125.9650672 +1  172.8792806 +1     7     4     8
  H     1.07097463 +1  125.6605231 +1  172.7067768 +1     8     7     4
  H     1.11305047 +1  111.1833206 +1  -15.4128528 +1     9     5     4
  H     1.11650014 +1  108.8027060 +1  114.4355556 +1     9     5    30
  H     1.10403255 +1  109.1631214 +1   65.8254785 +1    10     3     1
  H     1.10554227 +1  108.8335776 +1  118.7997491 +1    10     3    32
  H     1.07122777 +1  125.8672454 +1  171.7186146 +1    13    12    14
  H     1.07179313 +1  125.6804491 +1  173.4742772 +1    14    13    12
  H     1.07100571 +1  126.1266472 +1 -172.8563015 +1    15    12    16
  H     1.07103067 +1  125.3622749 +1 -173.3682394 +1    16    15    12
  H     1.11699266 +1  108.7828283 +1 -120.9909561 +1    17    12    18
  H     1.11294523 +1  111.2499836 +1 -114.4409593 +1    17    12    38
  H     1.10592132 +1  111.0981780 +1  108.3699290 +1    18    17    19
  H     1.10402541 +1  113.2689281 +1  123.0811599 +1    18    17    40
  O     1.42979272 +1  105.3988431 +1  119.2295797 +1    18    17    41