Accuracy

Re(IV)Br4N2 (BAWSEY)   7505 Re(IV)Br4N2 (BAWSEY)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  7495 Re(CO)5Br (FOWTOA)C5O5BrRe
  7496 Re(CO)5BrC5O5BrRe
  7497 Re(CO)5Br (Geo)C5O5BrRe
  7498 Re(V)(Cp)2Br2(+) (CPBRRE) (Geo)C10H10Br2Re
  7499 Re(V)(Cp)2Br2(+) (CPBRRE)C10H10Br2Re
  7500 Rhenium(III) tribromide (Geo)Br3Re
  7501 Rhenium(III) tribromideBr3Re
  7502 Re(V)Br3N2O (BAWSAU) (Geo)C10H8N2OBr3Re
  7503 Re(V)Br3N2O (BAWSAU)C10H8N2OBr3Re
  7504 Re(IV)Br4N2 (BAWSEY) (Geo)C10H8N2Br4Re
  7505 Re(IV)Br4N2 (BAWSEY) C10H8N2Br4Re
  7506 Re(V)Br6(-) (COJYAB) (Geo)Br6Re
  7507 Re(V)Br6(-) (COJYAB)Br6Re
  7508 Re(IV)Br6(2-) (AYOMAC) (Geo)Br6Re
  7509 Re(IV)Br6(2-) (AYOMAC)Br6Re
  7510 Rhenium(I) iodide (Geo)IRe
  7511 Rhenium(I) iodideIRe
  7512 Dimethyl rhenium iodideC2H6IRe
  7513 Dimethyl rhenium iodide (Geo)C2H6IRe
  7514 Rhenium(III) oxide iodide (Geo)OIRe
  7515 Rhenium(III) oxide iodideOIRe


ΔHf: 81.3 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)Br4N2 (BAWSEY)
 H=81.3 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.42412090 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.44907183 +1   99.6457440 +1    0.0000000 +0     1     2     0
  N     2.20698710 +1  171.3255957 +1   74.4035939 +1     1     2     3
  N     2.23169052 +1   96.7425181 +1   73.7968118 +1     1     2     3
  C     1.34701344 +1  123.8126743 +1 -179.4435208 +1     4     1     2
  H     1.10233819 +1  117.5280812 +1    1.0558590 +1     6     4     1
  C     1.40187637 +1  121.9267480 +1 -179.7726979 +1     6     4     7
  H     1.08962208 +1  119.9888041 +1  179.8587406 +1     8     6     4
  C     1.38930954 +1  118.9618253 +1 -179.9451377 +1     8     6     9
  H     1.09175688 +1  120.6335254 +1  179.8022929 +1    10     8     6
  C     1.39675823 +1  119.3348582 +1  179.8885535 +1    10     8    11
  H     1.08891367 +1  119.8418967 +1 -179.8621199 +1    12    10     8
  C     1.39635084 +1  119.1604001 +1 -179.9793573 +1    12    10    13
  C     1.36885092 +1  116.0984943 +1  178.1863186 +1     5     1     2
  C     1.39473774 +1  121.3283585 +1 -178.7609903 +1    15     5     1
  H     1.08857342 +1  121.1316269 +1  179.9559288 +1    16    15     5
  C     1.39831389 +1  119.1384360 +1 -179.9217434 +1    16    15    17
  H     1.09165096 +1  119.9390779 +1  179.8950812 +1    18    16    15
  C     1.38769703 +1  119.3097590 +1  179.9917467 +1    18    16    19
  H     1.08992230 +1  121.1545798 +1  179.9957816 +1    20    18    16
  C     1.40349474 +1  119.0389858 +1 -179.8989134 +1    20    18    21
  H     1.10325904 +1  120.5979526 +1  179.9238758 +1    22    20    18
 Br     2.44967980 +1   97.5359937 +1   73.0563017 +1     1     2     5
 Br     2.40433504 +1   90.4937109 +1   92.9654615 +1     1     2    24