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

os2(c8h8)(co)6r   7580 Os2(C8H8)(CO)6 (Geo)

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    #  Species Formula
  7570 Os(CO)4F2 (BEDKEB) (Geo)C4O4F12Sb2Os
  7571 Os(CO)3(C3H5)IC6H5O3IOs
  7572 Os(CO)3(C3H5)I (Geo)C6H5O3IOs
  7573 Osmium(IV) oxide diiodideOI2Os
  7574 Osmium(IV) oxide diiodide (Geo)OI2Os
  7575 Os(CO)4I2C4O4I2Os
  7576 Os(CO)4I2 (Geo)C4O4I2Os
  7577 Osmium(III) triiodideI3Os
  7578 Tetraiodo-fluoro-nitrosyl-osmium, dianion OsI4F(NO)(=) (Geo)NOFI4Os
  7579 Os2(C8H8)(CO)6C14H8O6Os2
  7580 Os2(C8H8)(CO)6 (Geo) C14H8O6Os2
  7581 Iridium, cationIr
  7582 Iridium, atomIr
  7583 Ir(II)(NH3)6H18N6Ir
  7584 Ir(II)(NH3)6 (Geo)H18N6Ir
  7585 Iridium(III) hexacyanide (Geo)C6N6Ir
  7586 Iridium(III) hexacyanideC6N6Ir
  7587 Ir(Cp)(CO)2 (WAMWEM) (Geo)C12H15O2Ir
  7588 Iridium tetracarbonyl, anion (Geo)C4O4Ir
  7589 Iridium tetracarbonyl, anionC4O4Ir
  7590 Ir(Acac)(CO)2 (Geo)C7H7O4Ir


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.
  
 UHF PM7
Os2(C8H8)(CO)6
 <> <Os-C(C=O)><> <><><> <><><> <Os-C(C8H8)> GR=PW91D
 Os     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Os     4.76325407 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.93251800 +1  117.8971369 +1    0.0000000 +0     1     2     0
  C     1.83339450 +1  122.6267659 +1  113.0100748 +1     1     2     3
  C     1.83403312 +1  136.5850103 +1  129.7255368 +1     1     2     4
  C     2.22989300 +1   70.3941934 +1   40.1372973 +1     2     1     3
  C     1.43151717 +1  100.6220693 +1   46.5990525 +1     6     2     1
  C     1.36789980 +1  133.2543383 +1  -39.9243272 +1     7     6     2
  C     1.43457160 +1   66.9395600 +1  -87.9892254 +1     6     2     1
  C     1.47169187 +1  126.7672971 +1   99.3449170 +1     9     6     2
  C     1.34241784 +1  118.5394278 +1  -66.2059582 +1    10     9     6
  C     1.50146064 +1  117.6992657 +1    6.9742481 +1    11    10     9
  C     1.57153086 +1  112.3082395 +1   95.7796327 +1    12    11    10
  H     1.11512882 +1  122.4468078 +1  169.6315732 +1     6     2     1
  H     1.10547049 +1  111.6828044 +1  135.5206968 +1     7     6     2
  H     1.09893057 +1  115.8644066 +1  171.8150589 +1     8     7     6
  H     1.11065487 +1  114.0528890 +1 -117.0863055 +1     9     6     2
  H     1.08484978 +1  116.9745746 +1  118.0272587 +1    10     9     6
  H     1.08374898 +1  123.4864842 +1 -170.7090532 +1    11    10     9
  H     1.11877603 +1  108.3169024 +1 -147.8344259 +1    12    11    10
  H     1.13468604 +1  104.5305043 +1  152.9618990 +1    13    12    11
  O     1.16293606 +1  169.6317383 +1  -15.7464033 +1     5     1     2
  O     1.17488109 +1  163.9014423 +1   36.0167807 +1     4     1     2
  O     1.17010000 +1  157.8783572 +1  -27.9355529 +1     3     1     2
  C     1.85597674 +1   93.1477860 +1  170.2330327 +1     2     1     3
  C     1.82394735 +1  119.9919696 +1  -98.3824661 +1     2     1     3
  C     1.90233101 +1  148.4718475 +1   70.5848819 +1     2     1     3
  O     1.16227958 +1  174.0029518 +1  -30.1070026 +1    25     2     1
  O     1.16503429 +1  173.2848240 +1   49.8648377 +1    26     2     1
  O     1.15789771 +1  175.8248726 +1   13.1740260 +1    27     2     1