PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tl(iii)o8(-) (thacth)
8012 Tl(III)O8(-) (THACTH)
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ΔHf: -395.1 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 PULAY PM7
Tl(III)O8(-) (THACTH)
H=-395.1 HR=PW91D
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Tl 4.74453967 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.36809946 +1 25.6216305 +1 0.0000000 +0 2 1 0
O 2.17476037 +1 63.4326959 +1 28.0097638 +1 3 2 1
O 2.36891210 +1 115.4598399 +1 110.9674275 +1 2 1 3
O 2.17560852 +1 63.3939218 +1 -83.1325722 +1 5 2 1
O 2.36988500 +1 101.7419136 +1 88.4133161 +1 2 1 5
O 2.17489891 +1 63.3452761 +1 62.2962694 +1 7 2 1
O 2.36832013 +1 105.6638447 +1 128.0482337 +1 2 1 7
O 2.17517754 +1 63.4143006 +1 -170.8881585 +1 9 2 1
C 1.25849536 +1 93.6354403 +1 0.1587248 +1 3 2 4
C 1.09656385 +1 57.3682558 +1 -82.8927909 +1 1 2 3
C 1.25869105 +1 30.1632007 +1 -179.5441354 +1 6 5 2
C 1.50339957 +1 120.0739028 +1 179.8427897 +1 13 6 5
C 1.25834154 +1 30.1989711 +1 179.9908801 +1 8 7 2
C 1.50304931 +1 120.3311762 +1 -179.6308634 +1 15 8 7
C 1.25808010 +1 30.1884909 +1 -179.5316871 +1 10 9 2
C 1.50322904 +1 120.3390350 +1 179.8097987 +1 17 10 9
H 1.09625955 +1 108.6209626 +1 -122.1910613 +1 12 1 2
H 1.09665790 +1 107.8329305 +1 -117.9560711 +1 12 1 19
H 1.09614333 +1 110.4792428 +1 48.3212236 +1 14 13 6
H 1.09679201 +1 109.9306039 +1 -119.0564844 +1 14 13 21
H 1.09647207 +1 111.0047716 +1 -120.0095278 +1 14 13 22
H 1.09579773 +1 111.1169144 +1 -16.4811677 +1 16 15 8
H 1.09708099 +1 109.8257070 +1 119.9877690 +1 16 15 24
H 1.09666645 +1 110.5395435 +1 118.9125583 +1 16 15 25
H 1.09662529 +1 110.4408582 +1 132.8857463 +1 18 17 10
H 1.09572534 +1 111.1561963 +1 -121.0603393 +1 18 17 27
H 1.09719364 +1 109.8458063 +1 -120.1314694 +1 18 17 28