Accuracy

tl(iii)c3 (tmettl)   7988 Tl(III)C3 (TMETTL)

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    #  Species Formula
  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
  7997 TlBO2 (Geo)BO2Tl
  7998 Tl(III)C2O2 (MTLACA) (Geo)C7H13O2Tl


ΔHf: 47.4 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
Tl(III)C3 (TMETTL)
 H=47.4 HR=PW91D
 Tl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.17631911 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.17700413 +1  119.9688675 +1    0.0000000 +0     1     2     0
  C     2.17703477 +1  120.1570449 +1 -179.9180519 +1     1     2     3
  H     1.08371766 +1  105.8592548 +1  -82.9059208 +1     2     1     3
  H     1.08269173 +1  106.8270110 +1  119.5440339 +1     2     1     5
  H     1.08232249 +1  107.0837967 +1  120.6643322 +1     2     1     6
  H     1.08231028 +1  107.0634413 +1   -7.5091102 +1     4     1     2
  H     1.08292561 +1  106.3489330 +1 -120.3519549 +1     4     1     8
  H     1.08321150 +1  106.2810042 +1 -119.4427084 +1     4     1     9
  H     1.08234852 +1  107.0628346 +1    7.7143354 +1     3     1     2
  H     1.08292285 +1  106.3665464 +1  120.3605083 +1     3     1    11
  H     1.08318941 +1  106.2789237 +1  119.4552260 +1     3     1    12