Accuracy

ReN4(CO)2(plus) (CASMAK)   7429 ReN4(CO)2(+) (CASMAK)

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    #  Species Formula
  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
  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


ΔHf: 186.9 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
ReN4(CO)2(+) (CASMAK)
 H=186.9 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.90038622 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.90430085 +1   82.9431533 +1    0.0000000 +0     1     2     0
  O     1.15740241 +1  130.1000103 +1  179.8900183 +1     2     3     1
  O     1.15676501 +1  129.8389219 +1 -179.8926136 +1     3     2     1
  N     2.09696814 +1   87.8383759 +1  -91.5284574 +1     1     2     3
  N     2.21573150 +1   93.4762615 +1  -88.3353638 +1     1     2     6
  N     2.21823896 +1   89.5307109 +1  179.7771686 +1     1     7     2
  N     2.09709771 +1   91.4353657 +1   87.2346212 +1     1     2     3
  C     1.16188246 +1  136.8224867 +1 -178.3132619 +1     6     2     1
  C     1.42850764 +1  179.5715942 +1  -10.3918614 +1    10     6     2
  C     1.15833245 +1  178.3405574 +1  -49.9705582 +1     7     1     2
  C     1.43136661 +1  179.8378836 +1  161.9385071 +1    12     7     9
  C     1.15830737 +1  179.1659266 +1 -104.1940107 +1     8     1     3
  C     1.43152475 +1  179.6688601 +1   67.2814892 +1    14     8     6
  C     1.16203993 +1  179.6131055 +1  -72.6478944 +1     9     1     2
  C     1.42846669 +1  179.5309805 +1 -160.1190364 +1    16     9     8
  H     1.11260246 +1  112.3763509 +1 -119.4397113 +1    11    10     8
  H     1.10995763 +1  112.5916215 +1  120.2299601 +1    11    10    18
  H     1.11104601 +1  112.3296133 +1  120.0685117 +1    11    10    19
  H     1.11086827 +1  112.3158194 +1   26.2507885 +1    13    12     9
  H     1.10926851 +1  112.5203773 +1 -120.1629964 +1    13    12    21
  H     1.11091454 +1  112.3322850 +1 -120.1764488 +1    13    12    22
  H     1.11105291 +1  112.3179881 +1 -143.9659198 +1    15    14     7
  H     1.11040596 +1  112.3229423 +1 -119.7473326 +1    15    14    24
  H     1.10925345 +1  112.5086204 +1 -120.1291866 +1    15    14    25
  H     1.11252733 +1  112.3604709 +1 -164.4002006 +1    17    16     7
  H     1.10949915 +1  112.6759082 +1 -120.3399383 +1    17    16    27
  H     1.11157002 +1  112.2694474 +1 -120.1426091 +1    17    16    28