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

osmocene   7533 Osmocene

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    #  Species Formula
  7523 Rhenium(III) triiodide (Geo)I3Re
  7524 Rhenium(III) triiodideI3Re
  7525 Rhenium, dimer (Geo)Re2
  7526 Rhenium, dimerRe2
  7527 Re(V)2F11(-) (FUZJOZ) (Geo)F11Re2
  7528 Re(V)2F11(-) (FUZJOZ)F11Re2
  7529 Re2Cl6Cl6Re2
  7530 Re2Cl6 (Geo)Cl6Re2
  7531 Osmium, cationOs
  7532 Osmium, atomOs
  7533 Osmocene C10H10Os
  7534 Osmocene (Geo)C10H10Os
  7535 Os(II)(NH3)6H18N6Os
  7536 Os(II)(NH3)6 (Geo)H18N6Os
  7537 Osmium(II) tris(ethylenediamine) (Geo)C6H24N6Os
  7538 Osmium(II) tris(ethylenediamine)C6H24N6Os
  7539 [Os(NH3)5H2O]++ (Geo)H17N5OOs
  7540 [Os(NH3)5H2O]++H17N5OOs
  7541 OsN5O(2+) (BEFDAS) (Geo)C6H20N5OOs
  7542 Methyl osmium(III) dihydroxide (Geo)CH5O2Os
  7543 Os(CO)4(C2H4)C6H4O4Os


ΔHf: 87.1 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 4.6 eV,     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
Osmocene
 H=87.07 HR=NIST I=4.614 IR=PW91D
 Os     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.12306284 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45206386 +1   70.0822869 +1    0.0000000 +0     2     1     0
  C     1.45182856 +1  108.0468318 +1   59.9096295 +1     3     2     1
  C     1.45210637 +1  107.9969924 +1    0.0634683 +1     4     3     2
  C     1.45239024 +1  107.9974271 +1   -0.0399168 +1     5     4     3
  H     1.08169939 +1  135.5935112 +1 -120.6859623 +1     2     1     3
  H     1.08172742 +1  125.3361506 +1  167.6601502 +1     3     2     4
  H     1.08170065 +1  125.3782083 +1  167.6033531 +1     4     3     5
  H     1.08167437 +1  125.3748531 +1  167.5656048 +1     5     4     6
  H     1.08169560 +1  125.3591849 +1  167.4931621 +1     6     5     4
  C     2.12366102 +1  108.9192911 +1  123.9782086 +1     1     2     3
  C     1.45221942 +1   70.0019893 +1  123.9815182 +1    12     1     2
  C     1.45233373 +1  107.9958799 +1   59.9745110 +1    13    12     1
  C     1.45225455 +1  107.9976429 +1   -0.0046890 +1    14    13    12
  C     1.45218339 +1  107.9984571 +1   -0.0069655 +1    15    14    13
  H     1.08171833 +1  135.6142789 +1 -120.5495712 +1    12     1    13
  H     1.08169932 +1  125.3789622 +1  167.5308133 +1    13    12    14
  H     1.08166487 +1  125.3839010 +1  167.5319923 +1    14    13    15
  H     1.08169308 +1  125.3766666 +1  167.5340070 +1    15    14    16
  H     1.08166560 +1  125.3815133 +1  167.5399612 +1    16    15    14