Accuracy

tc(cp)(c6h6)   4915 Tc(Cp)(C6H6)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4905 Mo2(CO)10 dianion (Geo)C10O10Mo2
  4906 Mo2(CO)10 dianionC10O10Mo2
  4907 Mo2Cl6O2(2-) (BELWAQ) (Geo)O2Cl6Mo2
  4908 Mo(III)2Cl9(3-) (FAFSOU01) (Geo)Cl9Mo2
  4909 Mo(III)2Cl9(3-) (FAFSOU01)Cl9Mo2
  4910 Mo2Br6O2(2-) (BELWEU) (Geo)O2Br6Mo2
  4911 Mo2Br6O2(2-) (BELWEU)O2Br6Mo2
  4912 Mo2Br9, trianion (Geo)Br9Mo2
  4913 Technetium, 8P(u) stateTc
  4914 Technetium, atomTc
  4915 Tc(Cp)(C6H6) C11H11Tc
  4916 Tc(Cp)(C6H6) (Geo)C11H11Tc
  4917 Tc(Cp)2C (VIXRAV) (Geo)C15H19Tc
  4918 Tc(Cp)2C (VIXRAV)C15H19Tc
  4919 Tc(II)(NH3)6H18N6Tc
  4920 Tc(II)(NH3)6 (Geo)H18N6Tc
  4921 Tc(VII)N6(+) (WACSAU) (Geo)C18H18N6Tc
  4922 Tc(VII)N6(+) (WACSAU)C18H18N6Tc
  4923 Tc(V)N4O(-) (WACRUN) (Geo)C12H12N4OTc
  4924 Tc(V)N4O(-) (WACRUN)C12H12N4OTc
  4925 Tc(III)N4O2(-) (BEWRIE) (Geo)C4H16N4O2Tc


ΔHf: 68.7 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.
Dipole: 0.3 Debye,     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.
I.P.: 4.0 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
Tc(Cp)(C6H6)
 I=4.029 IR=PW91D D=0.26 DR=PW91D H=68.7 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.39327236 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.39575408 +1   62.6229671 +1    0.0000000 +0     1     2     0
  C     1.37588336 +1   73.2663099 +1  100.5081532 +1     2     1     3
  C     1.37549309 +1   73.2998970 +1 -100.5538385 +1     3     1     2
  C     1.47197741 +1  119.0962675 +1   42.4589802 +1     5     3     1
  C     2.30680523 +1  174.3567173 +1  104.9174196 +1     1     2     3
  C     1.43180955 +1   73.1237418 +1  106.2518963 +1     7     1     2
  C     1.43849907 +1   70.3830156 +1 -116.7891223 +1     7     1     8
  C     1.43100512 +1  108.3848387 +1  -61.7551693 +1     8     7     1
  C     1.43722918 +1  108.0328240 +1   -0.3925041 +1    10     8     7
  H     1.08367339 +1  136.5190589 +1  120.0407990 +1     2     1     4
  H     1.08361642 +1  136.6061436 +1 -120.2006346 +1     3     1     5
  H     1.08365474 +1  122.6429789 +1  135.0608630 +1     4     2     1
  H     1.08361518 +1  122.6614120 +1 -177.6397168 +1     5     3     6
  H     1.07740178 +1  119.4185821 +1 -178.5895974 +1     6     5     3
  H     1.07341919 +1  126.7663043 +1 -120.6025822 +1     7     1     9
  H     1.07461622 +1  125.7301945 +1 -176.4291112 +1     8     7    10
  H     1.07336053 +1  126.0357590 +1 -123.0537028 +1     9     7     1
  H     1.07347492 +1  125.9243478 +1 -174.6351265 +1    10     8    11
  H     1.07346237 +1  126.0394458 +1 -173.3004343 +1    11    10     8
  C     1.47173853 +1   61.5495341 +1  102.2005779 +1     2     1    12
  H     1.07764054 +1  119.4350548 +1 -131.0167228 +1    22     2     1