Accuracy

dibenzene tungsten   7345 Dibenzene tungsten

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    #  Species Formula
  7335 Tantalum(III) triiodideI3Ta
  7336 Tantalum(V) oxide triiodideOI3Ta
  7337 Tantalum(V) oxide triiodide (Geo)OI3Ta
  7338 Tantalum(V) tetraiodide, cation (Geo)I4Ta
  7339 Tantalum(V) tetraiodide, cationI4Ta
  7340 Ta6Cl12, dicationCl12Ta6
  7341 Ta6Br12, dicationBr12Ta6
  7342 Tungsten, cationW
  7343 Tungsten, atomW
  7344 Bicyclopentadienyl tungsten dihydrideC10H12W
  7345 Dibenzene tungsten C12H12W
  7346 Dibenzene tungsten (Geo)C12H12W
  7347 Bicyclopentadienyl ethylene tungsten (Geo)C12H14W
  7348 W(Cp)2C (BATKIQ) (Geo)C17H16W
  7349 W(Cp)2C (BATKIQ)C17H16W
  7350 W(II)(NH3)6H18N6W
  7351 W(II)(NH3)6 (Geo)H18N6W
  7352 Dimethyl tungsten(VI) dioxide (Geo)C2H6O2W
  7353 Tungsten trioxideO3W
  7354 1,3,5-Trimethylbenzene tungsten tricarbonylC12H12O3W
  7355 Tungstic acid (WO2(OH)2)H2O4W


ΔHf: 83.0 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
Dibenzene tungsten
 H=83.0 HR=PW91D
  W     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.68016061 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.51097063 +1   51.5210434 +1    0.0000000 +0     2     1     0
  C     1.51081836 +1  109.3116629 +1   96.1165539 +1     3     2     1
  C     1.35791030 +1  113.9717618 +1  -51.1408389 +1     4     3     2
  C     1.51074700 +1  113.9787839 +1   -0.0264134 +1     5     4     3
  C     1.35792560 +1   75.3349855 +1  138.1440796 +1     2     1     3
  H     1.07441253 +1  142.3325474 +1  131.2825609 +1     2     1     7
  H     1.08719872 +1  116.5987949 +1  134.9386357 +1     3     2     4
  H     1.07441192 +1  119.8450834 +1  179.7142205 +1     4     3     5
  H     1.07441687 +1  126.1890962 +1  179.7073245 +1     5     4     6
  H     1.08727565 +1  116.5953286 +1 -173.8770878 +1     6     5     4
  H     1.07438284 +1  126.2110945 +1  145.3504905 +1     7     2     1
  C     2.67981601 +1  119.4350947 +1   88.0373048 +1     1     2     3
  C     1.51096842 +1   51.5256211 +1   87.8967898 +1    14     1     2
  C     1.51076843 +1  109.3107991 +1   96.1329811 +1    15    14     1
  C     1.35789781 +1  113.9802862 +1  -51.1426404 +1    16    15    14
  C     1.51083192 +1  113.9650914 +1   -0.0302153 +1    17    16    15
  C     1.35797707 +1   75.3503562 +1  138.1169775 +1    14     1    15
  H     1.07445222 +1  142.3402584 +1  131.3494432 +1    14     1    19
  H     1.08719237 +1  116.5922122 +1  134.9332251 +1    15    14    16
  H     1.07438858 +1  119.8434989 +1  179.7434395 +1    16    15    17
  H     1.07438023 +1  126.1965860 +1  179.6731149 +1    17    16    18
  H     1.08728510 +1  116.5772632 +1 -173.9032086 +1    18    17    16
  H     1.07434828 +1  126.2052915 +1  145.3955890 +1    19    14     1