Accuracy

La(III)O5Cl3 (YICCES)   6474 La(III)O5Cl3 (YICCES)

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    #  Species Formula
  6464 Lanthanum(III) oxide chloride (Geo)OClLa
  6465 La(III)O5N2Cl2(+) (TESQOX) (Geo)C16H32N2O5Cl2La
  6466 La(III)O5N2Cl2(+) (TESQOX)C16H32N2O5Cl2La
  6467 La(III)O6Cl2(+) (SEZFAE) (Geo)C6H24N12O6Cl2La
  6468 La(III)O6Cl2(+) (SEZFAE)C6H24N12O6Cl2La
  6469 Lanthanum(III) trichloride (Geo)Cl3La
  6470 Lanthanum(III) trichlorideCl3La
  6471 La(III)O5Cl3 (WIJGOL) (Geo)C9H20O5Cl3La
  6472 La(III)O5Cl3 (WIJGOL)C9H20O5Cl3La
  6473 La(III)O5Cl3 (YICCES) (Geo)C10H20O5Cl3La
  6474 La(III)O5Cl3 (YICCES) C10H20O5Cl3La
  6475 Lanthanum(III) tetrachloride (Geo)Cl4La
  6476 Lanthanum(III) tetrachloride, anionCl4La
  6477 Lanthanum(III) tetrachlorideCl4La
  6478 Lanthanum(III) hexachloride (Geo)Cl6La
  6479 Lanthanum(III) hexachlorideCl6La
  6480 Lanthanum(I) bromide (Geo)BrLa
  6481 Lanthanum(III) tribromide (Geo)Br3La
  6482 Lanthanum(III) tribromideBr3La
  6483 Lanthanum(III) tetrabromide (Geo)Br4La
  6484 Lanthanum(III) tetrabromideBr4La


ΔHf: -410.1 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.
  
 PULAY PM7
La(III)O5Cl3 (YICCES)
 H=-410.1 HR=PW91D
 La     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.44969940 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.47619197 +1  108.9145501 +1    0.0000000 +0     1     2     0
 Cl     2.44853433 +1  109.4655025 +1 -121.5101967 +1     1     2     3
  O     3.09711259 +1  116.7736294 +1  -83.7480612 +1     1     2     4
  O     3.21179236 +1  171.3002519 +1  -11.3263189 +1     1     2     5
  O     2.55182511 +1   76.2381476 +1  -77.9043252 +1     6     1     2
  O     3.27844507 +1   84.9759580 +1  -69.6192320 +1     1     2     6
  O     3.10584482 +1   70.1582712 +1   52.0941095 +1     1     2     8
  C     1.41258834 +1  112.5198177 +1  159.1944805 +1     5     1     2
  C     1.42132679 +1  116.9220949 +1   76.7682899 +1     6     1     7
  C     1.40762122 +1  111.5336161 +1 -134.9520265 +1     6     1    11
  C     1.54267218 +1  114.6488738 +1   62.9741424 +1    12     6     1
  C     1.41604262 +1  175.3459913 +1   64.3339506 +1     7     6     1
  C     1.41117377 +1  114.7963501 +1 -142.1530897 +1     8     1     2
  C     1.41933594 +1  119.5929218 +1 -143.1808200 +1     8     1    15
  C     1.40949306 +1  113.7759663 +1  -69.8812461 +1     9     1     2
  C     1.41122826 +1  117.4067973 +1 -142.9549964 +1     9     1    17
  C     1.42022632 +1  109.4426471 +1  130.3718188 +1     5     1    10
  H     1.11655845 +1  101.8414759 +1  -59.7523167 +1    10     5     1
  H     1.10502154 +1  109.5259078 +1 -114.8163366 +1    10     5    20
  H     1.10287025 +1  110.7515681 +1  -77.8778328 +1    11     6     1
  H     1.10677776 +1  108.5613096 +1 -119.4612287 +1    11     6    22
  H     1.11283898 +1  101.8238361 +1 -120.3964595 +1    12     6    13
  H     1.10529387 +1  109.8686424 +1 -114.3780289 +1    12     6    24
  H     1.10697026 +1  111.3001890 +1 -118.9003608 +1    13    12     6
  H     1.10443832 +1  111.0127151 +1 -121.3601671 +1    13    12    26
  H     1.10357091 +1  112.5167615 +1  152.8249628 +1    14     7     6
  H     1.10617645 +1  102.9182546 +1 -116.1132409 +1    14     7    28
  H     1.10453965 +1  110.2502035 +1  162.3698901 +1    15     8     1
  H     1.11258827 +1  102.1384588 +1 -115.1754371 +1    15     8    30
  H     1.10643662 +1  108.9112214 +1 -154.2719317 +1    16     8     1
  H     1.10165768 +1  110.6032673 +1 -119.9794050 +1    16     8    32
  H     1.11616793 +1  102.0251075 +1   53.9079296 +1    17     9     1
  H     1.10451588 +1  110.4634244 +1  114.8906914 +1    17     9    34
  H     1.11489595 +1  102.4673390 +1  -82.7737429 +1    18     9     1
  H     1.10129184 +1  112.4262698 +1 -116.9364242 +1    18     9    36
  H     1.10486275 +1  110.2677455 +1 -171.1874386 +1    19     5     1
  H     1.10394371 +1  109.4905121 +1  119.7427598 +1    19     5    38