Accuracy

Re(IV)O2Cl4 (JOXLEN)   7478 Re(IV)O2Cl4 (JOXLEN)

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    #  Species Formula
  7468 Re(VII)N2O3Cl (FOJNEX) (Geo)C12H8N2O3ClRe
  7469 Re(VII)N2O3Cl (FOJNEX)C12H8N2O3ClRe
  7470 Re(CO)5Cl (FOHCAG) (Geo)C5O5ClRe
  7471 Re(CO)5Cl (FOHCAG)C5O5ClRe
  7472 Re(III)P4Cl2(+) (DAKJII) (Geo)C12H32P4Cl2Re
  7473 Rhenium(III) trichloride (Geo)Cl3Re
  7474 Rhenium(III) trichlorideCl3Re
  7475 Re(V)O2Cl4(-) (FOAMDS10) (Geo)H2O2Cl4Re
  7476 Re(V)O2Cl4(-) (FOAMDS10)H2O2Cl4Re
  7477 Re(IV)O2Cl4 (JOXLEN) (Geo)C4H10O2Cl4Re
  7478 Re(IV)O2Cl4 (JOXLEN) C4H10O2Cl4Re
  7479 Re(IV)Cl5C(-) (BACMIR) (Geo)C2H3NCl5Re
  7480 Re(IV)Cl5C(-) (BACMIR)C2H3NCl5Re
  7481 Re(iv)Cl5(Py) anion (Geo)C5H5NCl5Re
  7482 Re(IV)NCl5(-) (AKINUD) (Geo)C5H5NCl5Re
  7483 Re(IV)NCl5(-) (AKINUD)C5H5NCl5Re
  7484 Re(IV)Cl6(2-) (AYOLUV) (Geo)Cl6Re
  7485 Re(IV)Cl6(2-) (AYOLUV)Cl6Re
  7486 Rhenium(I) bromide (Geo)BrRe
  7487 Rhenium(I) bromideBrRe
  7488 Dimethyl rhenium bromideC2H6BrRe


ΔHf: -86.7 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
Re(IV)O2Cl4 (JOXLEN)
 H=-86.7 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.32780131 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.30392578 +1   87.8150135 +1    0.0000000 +0     1     2     0
  O     2.36086656 +1   74.9184058 +1  -74.5115546 +1     1     2     3
  C     1.44362989 +1   92.2639960 +1  -79.0872711 +1     4     1     2
  C     1.42300195 +1  130.4974065 +1  127.9397344 +1     4     1     5
  H     1.10356065 +1  111.1724085 +1  111.2960600 +1     5     4     1
  H     1.10174483 +1  103.3188696 +1   76.2547872 +1     6     4     1
  H     1.09513077 +1  111.2955916 +1 -119.9392579 +1     6     4     8
  H     1.09426859 +1  108.9758190 +1 -123.1990675 +1     6     4     9
 Cl     2.32335581 +1  141.5456840 +1   -4.3379321 +1     1     2     4
 Cl     2.32593827 +1  137.4216351 +1 -175.4896900 +1     1     2     7
  O     1.83260467 +1   78.5462114 +1   53.7173433 +1     1     2    12
  C     2.77455601 +1   47.6656536 +1   80.4748335 +1    13     1     2
  C     1.39657095 +1  152.1013591 +1  112.9976258 +1    13     1    14
  H     1.10506704 +1   73.3333213 +1 -154.4728111 +1    14    13     1
  H     1.10003366 +1  107.5945736 +1   76.4207301 +1    15    13     1
  H     1.09796674 +1  108.6128913 +1 -121.2646388 +1    15    13    17
  H     1.09894403 +1  105.3871362 +1 -119.9342400 +1    15    13    18
  H     1.10625916 +1  105.5863452 +1  118.7071201 +1     5     4     7
  H     1.10341708 +1  107.3438317 +1  -98.7243541 +1    14    13    16