PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tl(iii)c3 (tmettl)
7989 Tl(III)C3 (TMETTL)
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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