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

re(c5h5)(co)3r   7433 Re(C5H5)(CO)3 (Geo)

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    #  Species Formula
  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
  7433 Re(C5H5)(CO)3 (Geo) C8H5O3Re
  7434 Re(Cp)(CO)3 (COCPRE) (Geo)C8H5O3Re
  7435 Re(Cp)(CO)3 (COCPRE)C8H5O3Re
  7436 ReC6(CO)3(+) (CIZNUU) (Geo)C12H12O3Re
  7437 ReC6(CO)3(+) (CIZNUU)C12H12O3Re
  7438 Re(VII)O4(-) (AMOGOY) (Geo)O4Re
  7439 Re(VII)O4(-) (AMOGOY)O4Re
  7440 Rhenium pentacarbonyl, anion (Geo)C5O5Re
  7441 Rhenium pentacarbonyl, anionC5O5Re
  7442 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re
  7443 Re(V)O5(-) (HEFYAS)C12H8O5Re


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.
  
 PM7
Re(C5H5)(CO)3
 <Re-C(C5H5)> GR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.31672300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45841392 +1   75.8029124 +1    0.0000000 +0     2     1     0
  C     1.39480074 +1  107.1682585 +1   59.7547239 +1     3     2     1
  C     1.49373132 +1  108.2217857 +1    6.0578892 +1     4     3     2
  C     1.45969511 +1   75.7546747 +1  113.4514528 +1     2     1     3
  H     1.07791957 +1  127.4600591 +1  123.2583851 +1     2     1     6
  H     1.07170731 +1  124.9992449 +1 -177.8578858 +1     3     2     4
  H     1.07351420 +1  128.0592739 +1  175.3685035 +1     4     3     5
  H     1.07349728 +1  123.5576949 +1  175.6139510 +1     5     4     3
  H     1.07165901 +1  124.9606478 +1  118.0920486 +1     6     2     1
  C     1.90131506 +1  122.4266447 +1 -176.0111556 +1     1     2     3
  C     1.89185871 +1   67.3715739 +1  -60.2560938 +1     1     2    12
  C     1.90092233 +1  122.0276609 +1  -60.6509341 +1     1     2    13
  O     1.15650690 +1  145.4946111 +1 -172.4957854 +1    12     2     1
  O     1.15747840 +1  117.4578797 +1  179.9814969 +1    13     2     1
  O     1.15652857 +1  145.2369848 +1  172.6958393 +1    14     2     1