Accuracy

Re(IV)NCl5(-) (AKINUD)   7483 Re(IV)NCl5(-) (AKINUD)

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    #  Species Formula
  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
  7489 Dimethyl rhenium bromide (Geo)C2H6BrRe
  7490 Rhenium(III) oxide bromide (Geo)OBrRe
  7491 Rhenium(III) oxide bromideOBrRe
  7492 Re(I)(CO)3)N2Br (BATYAW) (Geo)C7H14N2O3BrRe
  7493 Re(I)(CO)3)N2Br (BATYAW)C7H14N2O3BrRe


ΔHf: -78.4 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.
  
 CHARGE=-1 UHF PM7
Re(IV)NCl5(-) (AKINUD)
 H=-78.4 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.36761583 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.32817142 +1   91.0788584 +1    0.0000000 +0     1     2     0
 Cl     2.28652525 +1   88.8876013 +1  125.3810228 +1     1     2     3
  N     2.24226765 +1   87.5429840 +1  160.1865605 +1     1     2     4
  C     1.35332202 +1  120.9914612 +1  -26.2611304 +1     5     1     2
  H     1.10538946 +1  117.6664258 +1    0.7588429 +1     6     5     1
  C     1.39930092 +1  121.7842318 +1 -179.6310285 +1     6     5     7
  H     1.08482834 +1  119.8717946 +1 -179.5373705 +1     8     6     5
  C     1.39246951 +1  119.1139161 +1 -179.7828756 +1     8     6     9
  H     1.08711899 +1  120.4734017 +1  179.8094071 +1    10     8     6
  C     1.39250458 +1  119.0657652 +1 -179.8439340 +1    10     8    11
  H     1.08488426 +1  121.0140710 +1  179.6137200 +1    12    10     8
  C     1.39910256 +1  119.1202182 +1 -179.9434061 +1    12    10    13
  H     1.10581845 +1  120.4031756 +1 -179.8609740 +1    14    12    10
 Cl     2.32427224 +1   95.2887881 +1  -71.7123245 +1     1     2     5
 Cl     2.36738867 +1   87.6461905 +1 -177.7219590 +1     1    16     2