Accuracy

Re(V)Br3N2O (BAWSAU)   7503 Re(V)Br3N2O (BAWSAU)

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    #  Species Formula
  7493 Re(I)(CO)3)N2Br (BATYAW)C7H14N2O3BrRe
  7494 Re(CO)5Br (FOWTOA) (Geo)C5O5BrRe
  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


ΔHf: 46.5 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(V)Br3N2O (BAWSAU)
 H=46.5 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.48123414 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.43083572 +1   93.3765344 +1    0.0000000 +0     1     2     0
  O     1.68834251 +1  106.7666966 +1  -99.1940733 +1     1     2     3
  N     2.29248989 +1   72.7764992 +1 -172.2099600 +1     1     2     4
  C     1.36938624 +1  115.2958635 +1   85.2484567 +1     5     1     2
  C     1.39466543 +1  122.0698857 +1 -179.1011574 +1     6     5     1
  H     1.08834464 +1  121.1399896 +1  179.8421348 +1     7     6     5
  C     1.39764124 +1  119.0903947 +1 -179.9231234 +1     7     6     8
  H     1.09160792 +1  120.1011913 +1  179.9221195 +1     9     7     6
  C     1.38707339 +1  119.0264829 +1  179.9446480 +1     9     7    10
  H     1.08998837 +1  121.1793779 +1 -179.8611089 +1    11     9     7
  C     1.34674596 +1  126.4414436 +1 -179.2942769 +1     5     1     6
  H     1.10283112 +1  117.8470608 +1   -1.0919618 +1    13     5     1
  N     2.17109953 +1   81.6414293 +1   74.9847440 +1     1     2     5
  C     1.36266718 +1  119.8975933 +1  -73.5724848 +1    15     1     2
  C     1.39825116 +1  121.0701378 +1  179.4272257 +1    16    15     1
  H     1.08918253 +1  120.8981524 +1 -179.9708985 +1    17    16    15
  C     1.39508690 +1  119.1051404 +1  179.9849725 +1    17    16    18
  H     1.09179445 +1  120.0641927 +1  179.9966067 +1    19    17    16
  C     1.39238854 +1  119.4449609 +1 -179.9776670 +1    19    17    20
  H     1.08982203 +1  120.8777716 +1  179.9794296 +1    21    19    17
  C     1.35101584 +1  120.2275037 +1  179.4584262 +1    15     1    16
  H     1.10456016 +1  117.2748924 +1    0.5527859 +1    23    15     1
 Br     2.47919046 +1  144.5529021 +1  -62.0037448 +1     1     2    15