Accuracy

W(Cp)C3Cl (BACFAM)   7379 W(Cp)C3Cl (BACFAM)

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    #  Species Formula
  7369 Tungsten(V) pentafluoride (Geo)F5W
  7370 Tungsten hexafluorideF6W
  7371 Tungsten hexafluoride (Geo)F6W
  7372 WC5P (BEFBOD) (Geo)C8H9O5PW
  7373 Tungsten(VI) sulfide trifluorideF3SW
  7374 Tungsten(VI) sulfide trifluoride (Geo)F3SW
  7375 WF4SN (CAGBER) (Geo)C2H3NF4SW
  7376 WF4SN (CAGBER)C2H3NF4SW
  7377 Tungsten(I) chlorideClW
  7378 W(Cp)C3Cl (BACFAM) (Geo)C8H5O3ClW
  7379 W(Cp)C3Cl (BACFAM) C8H5O3ClW
  7380 WC5Cl (CPECOW) (Geo)C5O5ClW
  7381 W(Cp)2Cl2(+) (JUTPET) (Geo)C10H10Cl2W
  7382 Bicyclopentadienyl tungsten dichlorideC10H10Cl2W
  7383 Tungsten(VI) dichloride dioxideO2Cl2W
  7384 Tungsten(VI) dioxide dichlorideO2Cl2W
  7385 Tungsten(VI) dichloride dioxide (Geo)O2Cl2W
  7386 Tungsten(VI) oxide tetrachlorideOCl4W
  7387 Tungsten(VI) oxide tetrachloride (Geo)OCl4W
  7388 Tungsten hexachlorideCl6W
  7389 Tungsten(VI) hexachloride (Geo)Cl6W


ΔHf: -113.9 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.
  
 UHF QUINTET PM7
W(Cp)C3Cl (BACFAM)
 H=-113.9 HR=PW91D
  W     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     3.12030871 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11490544 +1  115.9065892 +1    0.0000000 +0     1     2     0
  C     2.93611227 +1  111.7786245 +1  143.1761949 +1     1     2     3
  O     3.13671525 +1   48.9309119 +1  159.4596357 +1     1     2     4
  C     2.11539587 +1  109.8782881 +1  -68.3418955 +1     1     2     5
  C     1.17597367 +1   41.5627437 +1    0.0341007 +1     5     2     1
  C     1.40167522 +1   92.8887090 +1 -125.1022545 +1     4     1     2
  C     1.40232704 +1  110.5805649 +1   40.9696423 +1     8     4     1
  C     1.46330227 +1  110.0082314 +1   -1.2859704 +1     9     8     4
  C     1.56286615 +1  104.7296188 +1    0.9673451 +1    10     9     8
  H     1.06676373 +1  128.0841717 +1 -142.0850070 +1     4     1     8
  H     1.07314236 +1  124.6886632 +1  178.0237182 +1     8     4     9
  H     1.06693553 +1  126.0643300 +1  176.9745277 +1     9     8    10
  H     1.08121133 +1  120.3816130 +1  141.2217565 +1    10     9    11
  H     1.08141305 +1  121.5045696 +1  140.2012008 +1    11    10     9
  O     1.13712677 +1  141.9536103 +1 -176.8820997 +1     3     2     1
  O     1.13676472 +1  137.9782479 +1  177.0245554 +1     6     2     1