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

re(ii)(nh3)6r   7422 Re(II)(NH3)6 (Geo)

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    #  Species Formula
  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)6H18N6Re
  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
  7432 Re(C5H5)(CO)3C8H5O3Re


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
 <Re-N> GR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.26555200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.48199718 +1   90.5994718 +1    0.0000000 +0     1     2     0
  N     2.21666363 +1   89.3810203 +1  179.8715256 +1     1     3     2
  N     2.48575765 +1   90.4769585 +1  179.8436361 +1     1     2     3
  N     2.48972898 +1   88.5274991 +1  -90.4078304 +1     1     2     5
  H     1.01387188 +1  112.1511989 +1   60.3027019 +1     6     1     2
  H     1.01384604 +1  112.3953797 +1 -119.9788826 +1     6     1     7
  H     1.01344982 +1  112.8485000 +1   32.2000754 +1     5     1     2
  H     1.01414022 +1  111.6156249 +1 -119.8209707 +1     5     1     9
  H     1.02158513 +1  112.0270015 +1  -34.6833002 +1     4     1     3
  H     1.02174517 +1  112.1057082 +1  119.9766400 +1     4     1    11
  H     1.01344876 +1  112.7800557 +1 -142.9385688 +1     3     1     2
  H     1.01407180 +1  111.7466159 +1 -119.8517269 +1     3     1    13
  H     1.01867252 +1  111.9576477 +1   34.6013533 +1     2     1     3
  H     1.01905442 +1  111.7339552 +1 -120.0034673 +1     2     1    15
  N     2.47533693 +1   89.0683064 +1 -179.7366763 +1     1     2     6
  H     1.01331759 +1  112.7075855 +1  164.6419959 +1    17     1     2
  H     1.01373079 +1  112.5873758 +1 -120.0847912 +1    17     1    18
  H     1.01883376 +1  111.8581917 +1 -119.9236453 +1     2     1    16
  H     1.01339130 +1  112.8744912 +1 -119.8760944 +1     3     1    14
  H     1.02167374 +1  112.0449991 +1  120.0085737 +1     4     1    12
  H     1.01334959 +1  113.0050420 +1 -119.8140832 +1     5     1    10
  H     1.01324864 +1  112.9168764 +1 -120.1123697 +1     6     1     8
  H     1.01401330 +1  111.9974109 +1 -120.0305756 +1    17     1    19