Accuracy

ReC6(CO)3(plus) (CIZNUU)   7436 ReC6(CO)3(+) (CIZNUU)

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    #  Species Formula
  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
  7434 Re(Cp)(CO)3 (COCPRE)C8H5O3Re
  7435 ReC6(CO)3(+) (CIZNUU) (Geo)C12H12O3Re
  7436 ReC6(CO)3(+) (CIZNUU) C12H12O3Re
  7437 Re(VII)O4(-) (AMOGOY) (Geo)O4Re
  7438 Re(VII)O4(-) (AMOGOY)O4Re
  7439 Rhenium pentacarbonyl, anion (Geo)C5O5Re
  7440 Rhenium pentacarbonyl, anionC5O5Re
  7441 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re
  7442 Re(V)O5(-) (HEFYAS)C12H8O5Re
  7443 Re(IV)(H2O)6 d3 (Geo)H12O6Re
  7444 Re(II)(H2O)6 d5 (Geo)H12O6Re
  7445 Re(II)(H2O)6 2TgH12O6Re
  7446 Re(II)(H2O)6H12O6Re


ΔHf: 105.5 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.
  
 CHARGE=1 UHF PM7
ReC6(CO)3(+) (CIZNUU)
 H=105.5 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.93429740 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.14669124 +1  179.8875548 +1  180.0000000 +0     2     1     0
  C     1.93482350 +1   75.1523747 +1 -107.9655119 +1     1     2     3
  C     2.44737139 +1  108.1944976 +1   90.9117886 +1     1     2     4
  C     1.92784441 +1   76.2411682 +1  165.6039676 +1     1     2     5
  O     1.14655831 +1  131.9569174 +1  176.0086287 +1     6     2     1
  C     1.41051811 +1   69.5175395 +1   25.6892983 +1     5     1     2
  C     1.44742903 +1  119.5366269 +1   55.6739426 +1     8     5     1
  C     1.42964362 +1  120.9681620 +1    6.5908950 +1     9     8     5
  C     1.39952989 +1  117.4721984 +1  -14.6749661 +1    10     9     8
  C     1.45284439 +1  120.6443385 +1   11.8066395 +1    11    10     9
  C     1.48173283 +1  120.5697588 +1  177.3389922 +1     8     5     9
  C     1.47897031 +1  120.5370832 +1 -175.2699823 +1    10     9    11
  C     1.47790824 +1  118.4224420 +1  179.2869276 +1    12    11    10
  H     1.09274265 +1  131.2742360 +1 -113.0098954 +1     5     1     8
  H     1.09705802 +1  119.1159024 +1  168.6816595 +1     9     8    10
  H     1.09487989 +1  120.7552067 +1  175.1787761 +1    11    10    12
  H     1.10121630 +1  114.7059999 +1  158.7520626 +1    13     8     5
  H     1.10320932 +1  113.6850395 +1 -123.5984521 +1    13     8    19
  H     1.11094567 +1  110.3129369 +1 -117.7674815 +1    13     8    20
  H     1.10330145 +1  113.5454420 +1  149.7012495 +1    14    10     9
  H     1.10158856 +1  113.9843068 +1 -122.4380227 +1    14    10    22
  H     1.10921425 +1  110.7511350 +1 -119.0519197 +1    14    10    23
  H     1.10546188 +1  113.1739420 +1   39.2695245 +1    15    12    11
  H     1.10322240 +1  113.7943177 +1  121.6845928 +1    15    12    25
  H     1.10886526 +1  111.3054080 +1  119.5303327 +1    15    12    26
  O     1.14567935 +1  132.1679796 +1 -175.6723908 +1     4     2     1