Accuracy

thallium cyclopentadienyl   7990 Thallium cyclopentadienyl

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    #  Species Formula
  7980 Hg(II)CBr (BIYFOE)HC2OBr3Hg3
  7981 Thallium (+++)Tl
  7982 Thallium, dicationTl
  7983 Thallium, cationTl
  7984 Thallium, atomTl
  7985 Tl(III)C2(+) (DMTLAZ) (Geo)C2H6Tl
  7986 Tl(III)C2(+) (DMTLAZ)C2H6Tl
  7987 Tl(III)C3 (TMETTL) (Geo)C3H9Tl
  7988 Tl(III)C3 (TMETTL)C3H9Tl
  7989 Cyclopentadienyl thallium (Geo)C5H5Tl
  7990 Thallium cyclopentadienyl C5H5Tl
  7991 Tl(I)N3(+) (DUCDIO) (Geo)C9H21N3Tl
  7992 Tl(I)N3(+) (DUCDIO)C9H21N3Tl
  7993 Tl(III)N6(3+) (BOWKIH) (Geo)C6H24N6Tl
  7994 Tl(III)N6(3+) (BOWKIH)C6H24N6Tl
  7995 Tl(III)N4C2(+) (LUWWIJ) (Geo)C8H18N6Tl
  7996 Tl(III)N4C2(+) (LUWWIJ)C8H18N6Tl
  7997 TlBO2 (Geo)BO2Tl
  7998 Tl(III)C2O2 (MTLACA) (Geo)C7H13O2Tl
  7999 Tl(III)C2O2 (MTLACA)C7H13O2Tl
  8000 Thallium tris-8-quinolinol (Geo)C27H18N3O3Tl


ΔHf: 43.5 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.
  
 PM7
Thallium cyclopentadienyl
 H=43.5 HR=PW91D
  C     0.00000000 +0   0.00000000 +0   0.00000000 +0
 Tl     2.44210218 +1   0.00000000 +0   0.00000000 +0
  C     1.09279272 +1   2.03297518 +1   0.00000000 +0
  C     0.42022896 +1   0.27422019 +1  -1.33579541 +1
  C     1.09183922 +1   1.53321013 +1  -1.33604453 +1
  H    -0.60105098 +1  -0.83129949 +1   0.31048099 +1
  H     0.18926609 +1   1.21010099 +1   1.86514849 +1
  H     1.45286408 +1   2.99234893 +1   0.31245349 +1
  H     0.19048590 +1  -0.31605952 +1  -2.20016663 +1
  H     1.45039475 +1   2.05313619 +1  -2.20178895 +1
  C     0.41807728 +1   1.08507578 +1   0.82600909 +1