PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tl(iii)c2(plus) (dmtlaz)
7987 Tl(III)C2(+) (DMTLAZ)
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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