Accuracy

Re(VII)N2O3Cl (FOJNEX)   7469 Re(VII)N2O3Cl (FOJNEX)

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    #  Species Formula
  7459 Re(VI)S3N3 (KEKMAO)C18H15N3S3Re
  7460 Re(VII)S3O3(+) (JEMMET) (Geo)C6H12O3S3Re
  7461 Re(VII)S3O3(+) (JEMMET)C6H12O3S3Re
  7462 Rhenium(I) chloride (Geo)ClRe
  7463 Rhenium(I) chlorideClRe
  7464 Dimethyl rhenium chlorideC2H6ClRe
  7465 Dimethyl rhenium chloride (Geo)C2H6ClRe
  7466 Re(III)(Cp)2Cl (JIPVAF) (Geo)C10H10ClRe
  7467 Re(III)(Cp)2Cl (JIPVAF)C10H10ClRe
  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


ΔHf: -4.2 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(VII)N2O3Cl (FOJNEX)
 H=-4.2 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.39044439 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.70924346 +1  146.9619517 +1    0.0000000 +0     1     2     0
  O     1.69868609 +1   97.4980475 +1 -125.6594138 +1     1     2     3
  N     2.26320905 +1   72.0920010 +1   87.4043888 +1     1     2     4
  C     1.33358280 +1  125.2422363 +1 -102.3768189 +1     5     1     2
  C     1.41870371 +1  121.3579201 +1 -178.7567278 +1     6     5     1
  C     1.37700125 +1  119.7692101 +1   -0.2316204 +1     7     6     5
  C     1.41857138 +1  119.6559661 +1   -0.0495892 +1     8     7     6
  C     1.37373732 +1  115.4729440 +1 -179.2376518 +1     5     1     6
  C     1.43445948 +1  123.6279035 +1 -179.4145864 +1     9     8     7
  H     1.11139653 +1  116.9019515 +1 -179.8614496 +1     6     5     7
  H     1.09027849 +1  119.0252577 +1 -179.7529747 +1     7     6     8
  H     1.09196061 +1  121.1255429 +1 -179.7661995 +1     8     7     9
  H     1.09225526 +1  117.9388356 +1   -0.8477807 +1    11     9     8
  O     1.69903705 +1   97.8924782 +1  164.8173185 +1     1     2     5
  N     2.26195667 +1   72.2659302 +1  -86.5577838 +1     1     2    16
  C     1.37367386 +1  115.5185018 +1  -78.1622855 +1    17     1     2
  C     1.36126905 +1  121.1119847 +1  179.7520463 +1    11     9    15
  C     1.33359008 +1  125.1905055 +1 -179.2579289 +1    17     1    18
  C     1.40355455 +1  122.6532759 +1 -178.8616003 +1    18    17     1
  H     1.09222050 +1  120.9651256 +1 -179.7869228 +1    19    11     9
  C     1.41862280 +1  121.3487745 +1  178.7334965 +1    20    17     1
  H     1.11165434 +1  116.8956237 +1  179.9009914 +1    20    17    23
  C     1.37707519 +1  119.7756903 +1    0.2678056 +1    23    20    17
  H     1.09026316 +1  119.0395882 +1  179.7357168 +1    23    20    25
  H     1.09195979 +1  121.1073294 +1  179.7882721 +1    25    23    20