Accuracy

tl(iii)c2(plus) (dmtlaz)   7986 Tl(III)C2(+) (DMTLAZ)

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    #  Species Formula
  7976 Hg(II)NI2 (EWOREN)C4H4N2I4Hg2
  7977 Hg(II)CCl (BIYFIY) (Geo)HC2OCl3Hg3
  7978 Hg(II)CCl (BIYFIY)HC2OCl3Hg3
  7979 Hg(II)CBr (BIYFOE) (Geo)HC2OBr3Hg3
  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 cyclopentadienylC5H5Tl
  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


ΔHf: 208.2 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.
  
 CHARGE=1 PM7
Tl(III)C2(+) (DMTLAZ)
 H=208.2 HR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Tl     2.22854758 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.22854996 +1  179.9936149 +1    0.0000000 +0     2     1     0
  H     1.09064680 +1  105.9726881 +1   -0.1647554 +1     1     2     3
  H     1.09065846 +1  105.9729308 +1 -119.9932045 +1     1     2     4
  H     1.09068764 +1  105.9703619 +1 -119.9963367 +1     1     2     5
  H     1.09066699 +1  105.9703764 +1    0.0986981 +1     3     2     4
  H     1.09067596 +1  105.9711578 +1  119.9917896 +1     3     2     7
  H     1.09070562 +1  105.9696406 +1  119.9967722 +1     3     2     8