PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

re(ii)(nh3)6   7421 Re(II)(NH3)6

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    #  Species Formula
  7411 W(IV)2Cl4O6 (BAKFAU) (Geo)C6H20O6Cl4W2
  7412 WF6(2-) (JUTPET) (Geo)F18W4
  7413 Rhenium, cationRe
  7414 Rhenium, atomRe
  7415 ReH3H3Re
  7416 ReH3 (Geo)H3Re
  7417 Re(III)(Cp)2(+) (DAXJIV) (Geo)C10H10Re
  7418 Re(III)(Cp)2(+) (DAXJIV)C10H10Re
  7419 Re(C5H5)(C6H6)C11H11Re
  7420 Re(C5H5)(C6H6) (Geo)C11H11Re
  7421 Re(II)(NH3)6 H18N6Re
  7422 Re(II)(NH3)6 (Geo)H18N6Re
  7423 Re(VI)(Me)4O (MOTVIA) (Geo)C4H12ORe
  7424 Re(VI)(Me)4O (MOTVIA)C4H12ORe
  7425 Re(VI)C2O2 (FOHYEG) (Geo)C18H22O2Re
  7426 Re(VI)C2O2 (FOHYEG)C18H22O2Re
  7427 Re(V)N4O2(+) (DXENRD) (Geo)C4H16N4O2Re
  7428 Re(V)N4O2(+) (DXENRD)C4H16N4O2Re
  7429 ReN4(CO)2(+) (CASMAK) (Geo)C10H12N4O2Re
  7430 ReN4(CO)2(+) (CASMAK)C10H12N4O2Re
  7431 Methyl rhenium(VII) trioxide (Geo)CH3O3Re


ΔHf: 368.9 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=2 UHF SEXTET RELSCF=100 PM7
Re(II)(NH3)6
 H=368.9 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.22161623 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.48513723 +1   90.6828957 +1    0.0000000 +0     1     2     0
  N     2.22259875 +1   89.2706209 +1  179.8702201 +1     1     3     2
  N     2.48797686 +1   90.6144876 +1 -179.5006485 +1     1     2     3
  N     2.49173576 +1   88.6598545 +1  -90.8498373 +1     1     2     5
  H     1.01414889 +1  112.1469864 +1   60.1912012 +1     6     1     2
  H     1.01405731 +1  112.4640588 +1 -120.0410976 +1     6     1     7
  H     1.01359505 +1  112.9875111 +1   32.1037347 +1     5     1     2
  H     1.01442230 +1  111.5721161 +1 -119.8851409 +1     5     1     9
  H     1.02122756 +1  111.9624439 +1  -34.6660804 +1     4     1     3
  H     1.02136988 +1  112.0821262 +1  119.9689960 +1     4     1    11
  H     1.01368927 +1  112.7078794 +1 -142.3567235 +1     3     1     2
  H     1.01430831 +1  111.6641390 +1 -119.7514357 +1     3     1    13
  H     1.02112226 +1  112.0714797 +1   34.6566668 +1     2     1     3
  H     1.02148658 +1  111.9081132 +1 -120.0049842 +1     2     1    15
  N     2.47905356 +1   89.1159676 +1 -179.2470490 +1     1     2     6
  H     1.01353053 +1  112.6426774 +1  164.7587698 +1    17     1     2
  H     1.01379484 +1  112.6705233 +1 -120.0979260 +1    17     1    18
  H     1.02129364 +1  112.0083301 +1 -119.9472872 +1     2     1    16
  H     1.01344463 +1  113.0248917 +1 -119.9157783 +1     3     1    14
  H     1.02129930 +1  112.0174927 +1  120.0305446 +1     4     1    12
  H     1.01362277 +1  112.9269224 +1 -119.7341795 +1     5     1    10
  H     1.01353308 +1  112.8700068 +1 -120.1244690 +1     6     1     8
  H     1.01423803 +1  111.9787919 +1 -120.0965778 +1    17     1    19