Accuracy

W(IV)2Cl4O6 (BAKFAU)   7409 W(IV)2Cl4O6 (BAKFAU)

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    #  Species Formula
  7399 Tungsten(I) iodideIW
  7400 Tungsten(I) iodide (Geo)IW
  7401 Bicyclopentadienyl tungsten iodide hydrideC10H11IW
  7402 Bicyclopentadienyl tungsten diiodideC10H10I2W
  7403 Tungsten(VI) diiodide dioxideO2I2W
  7404 Tungsten(VI) diiodide dioxide (Geo)O2I2W
  7405 WC3I2P (BOGBII) (Geo)C7H9O4PI2W
  7406 Tungsten(VI) hexaiodide (Geo)I6W
  7407 W2(CO)10 dianion (Geo)C10O10W2
  7408 W2(CO)10 dianionC10O10W2
  7409 W(IV)2Cl4O6 (BAKFAU) C6H18O6Cl4W2
  7410 W(IV)2Cl4O6 (BAKFAU) (Geo)C6H20O6Cl4W2
  7411 WF6(2-) (JUTPET) (Geo)F18W4
  7412 Rhenium, cationRe
  7413 Rhenium, atomRe
  7414 ReH3H3Re
  7415 ReH3 (Geo)H3Re
  7416 Re(III)(Cp)2(+) (DAXJIV) (Geo)C10H10Re
  7417 Re(III)(Cp)2(+) (DAXJIV)C10H10Re
  7418 Re(C5H5)(C6H6)C11H11Re
  7419 Re(C5H5)(C6H6) (Geo)C11H11Re


ΔHf: -432.0 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.
  
 UHF PM7
W(IV)2Cl4O6 (BAKFAU)
 H=-432.0 HR=PW91D
  W     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  W     2.60048507 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.20813316 +1   52.0218020 +1    0.0000000 +0     1     2     0
  O     1.92845610 +1  130.4024314 +1   44.1980219 +1     1     2     3
 Cl     2.59621027 +1   71.8589946 +1  135.0485993 +1     2     1     3
  O     1.92397213 +1  145.1288008 +1  178.9956304 +1     1     2     4
  C     1.38276581 +1  145.6966809 +1 -165.0073917 +1     3     1     2
  C     1.39559201 +1  132.8332837 +1   -0.0334944 +1     4     1     2
  C     1.38864922 +1  139.1891046 +1    0.7106601 +1     6     1     2
  O     2.13565546 +1   54.5285624 +1  136.4359839 +1     2     1     5
 Cl     2.44193628 +1  126.2751660 +1   44.6197008 +1     2     1    10
  O     1.91389439 +1  122.9951705 +1 -110.8546646 +1     2     1    11
  O     1.91438568 +1  123.5835304 +1 -139.7511124 +1     2     1    12
  C     1.38180892 +1  139.5668288 +1 -176.4860514 +1    10     2     1
  C     1.39216821 +1  140.5589729 +1  -20.6032163 +1    12     2     1
  C     1.39275941 +1  140.4483051 +1   46.0254834 +1    13     2     1
  H     1.09816570 +1  106.4936926 +1  116.7119803 +1     8     4     1
  H     1.10068354 +1  110.4181973 +1 -121.3032556 +1     8     4    17
  H     1.09858262 +1  106.1774835 +1 -120.8568281 +1     8     4    18
  H     1.09939570 +1  107.6936557 +1   82.1432409 +1     9     6     1
  H     1.09980872 +1  109.4776180 +1 -121.4527633 +1     9     6    20
  H     1.09856364 +1  105.6926107 +1 -119.6170346 +1     9     6    21
  H     1.09985616 +1  109.0480780 +1 -167.2902096 +1    15    12    11
  H     1.09879231 +1  108.0599289 +1  121.5352308 +1    15    12    23
  H     1.09844244 +1  105.3724365 +1  119.1066654 +1    15    12    24
  H     1.09820565 +1  105.4166761 +1 -168.7704033 +1    16    13     2
  H     1.10015134 +1  108.9273420 +1  119.5769125 +1    16    13    26
  H     1.09857791 +1  108.1141686 +1  121.3158740 +1    16    13    27
  H     1.09966923 +1  107.9870286 +1  113.1826412 +1     7     3     1
  H     1.09805406 +1  108.0387242 +1  119.9318234 +1     7     3    29
  H     1.09696173 +1  107.7683156 +1  120.6795238 +1     7     3    30
  H     1.09925684 +1  107.8396230 +1   42.1360909 +1    14    10     2
  H     1.09781574 +1  108.3699748 +1 -119.8504605 +1    14    10    32
  H     1.09751186 +1  107.6391552 +1 -120.9237575 +1    14    10    33
 Cl     2.47477762 +1   88.9220445 +1   69.4384399 +1     1     2     6
 Cl     2.48286568 +1   87.6524887 +1 -136.4870814 +1     1     2    35