Accuracy

Re(VI)(Me)4O (MOTVIA)   7423 Re(VI)(Me)4O (MOTVIA)

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    #  Species Formula
  7413 Rhenium, atomRe
  7414 ReH3H3Re
  7415 ReH3 (Geo)H3Re
  7416 Re(III)(Cp)2(+) (DAXJIV) (Geo)C10H10Re
  7417 Re(III)(Cp)2(+) (DAXJIV)C10H10Re
  7418 Re(C5H5)(C6H6)C11H11Re
  7419 Re(C5H5)(C6H6) (Geo)C11H11Re
  7420 Re(II)(NH3)6H18N6Re
  7421 Re(II)(NH3)6 (Geo)H18N6Re
  7422 Re(VI)(Me)4O (MOTVIA) (Geo)C4H12ORe
  7423 Re(VI)(Me)4O (MOTVIA) C4H12ORe
  7424 Re(VI)C2O2 (FOHYEG) (Geo)C18H22O2Re
  7425 Re(VI)C2O2 (FOHYEG)C18H22O2Re
  7426 Re(V)N4O2(+) (DXENRD) (Geo)C4H16N4O2Re
  7427 Re(V)N4O2(+) (DXENRD)C4H16N4O2Re
  7428 ReN4(CO)2(+) (CASMAK) (Geo)C10H12N4O2Re
  7429 ReN4(CO)2(+) (CASMAK)C10H12N4O2Re
  7430 Methyl rhenium(VII) trioxide (Geo)CH3O3Re
  7431 Re(C5H5)(CO)3C8H5O3Re
  7432 Re(C5H5)(CO)3 (Geo)C8H5O3Re
  7433 Re(Cp)(CO)3 (COCPRE) (Geo)C8H5O3Re


ΔHf: 59.1 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(VI)(Me)4O (MOTVIA)
 H=59.1 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.69155997 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.04821718 +1  112.6981844 +1    0.0000000 +0     1     2     0
  C     2.04818861 +1  112.7213156 +1  -89.9869437 +1     1     2     3
  H     1.08557724 +1  112.2024046 +1 -179.6869339 +1     3     1     2
  H     1.08842866 +1  112.2062877 +1 -120.4795793 +1     3     1     5
  H     1.08830301 +1  112.1377478 +1 -118.9408229 +1     3     1     6
  H     1.08560840 +1  112.1722791 +1  179.5867720 +1     4     1     2
  H     1.08849740 +1  112.1228158 +1 -120.3956655 +1     4     1     8
  H     1.08820338 +1  112.2554659 +1 -118.9671284 +1     4     1     9
  C     2.04816317 +1  112.6787958 +1  -90.0216462 +1     1     2     4
  H     1.08557719 +1  112.1981203 +1 -179.9654077 +1    11     1     2
  H     1.08842778 +1  112.1927327 +1 -120.4747096 +1    11     1    12
  H     1.08824435 +1  112.1643780 +1 -118.9339053 +1    11     1    13
  C     2.04815168 +1  112.6999868 +1  -89.9819497 +1     1     2    11
  H     1.08561474 +1  112.1646038 +1  179.7342401 +1    15     1     2
  H     1.08846080 +1  112.1296116 +1 -120.3892642 +1    15     1    16
  H     1.08819697 +1  112.2619546 +1 -118.9599693 +1    15     1    17