PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thallium(iii)(edta)
8014 Thallium(III)(EDTA)
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ΔHf: -318.9 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
Thallium(III)(EDTA)
H=-318.9 HR=PW91D
Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.27563821 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.27490401 +1 80.6310931 +1 0.0000000 +0 1 2 0
O 2.25269082 +1 76.6310839 +1 167.8784125 +1 1 2 3
O 2.29912615 +1 83.6635772 +1 -91.4065748 +1 1 2 4
O 2.29980832 +1 75.4828663 +1 -161.7718726 +1 1 2 5
C 1.47770507 +1 102.9472483 +1 -133.4204678 +1 3 1 2
C 1.48736902 +1 106.6937802 +1 119.1907579 +1 3 1 7
C 1.48734763 +1 106.7346537 +1 -13.9759144 +1 2 1 3
C 1.55643442 +1 110.1577937 +1 -45.4943413 +1 7 3 1
O 1.21666981 +1 117.0799092 +1 -145.4440297 +1 10 7 3
C 1.27090275 +1 114.3025706 +1 -83.2114984 +1 5 1 2
O 1.21965378 +1 125.4016001 +1 160.4027293 +1 12 5 1
H 1.11091139 +1 111.4886738 +1 161.6138935 +1 8 3 1
H 1.11098883 +1 111.4615875 +1 161.3743904 +1 9 2 1
C 1.28530530 +1 111.8319754 +1 -18.9248099 +1 4 1 2
O 1.21667150 +1 123.5891112 +1 178.4588555 +1 16 4 1
C 1.27081190 +1 114.6552618 +1 -3.1004078 +1 6 1 2
O 1.21971589 +1 125.3860462 +1 162.8208188 +1 18 6 1
H 1.11834370 +1 109.5499360 +1 117.2151493 +1 8 3 14
H 1.11832990 +1 109.5934970 +1 117.1993630 +1 9 2 15
C 1.47596677 +1 108.7443534 +1 121.8622393 +1 2 1 9
C 1.47603419 +1 108.6952295 +1 121.8104270 +1 3 1 8
C 1.47771127 +1 102.8832961 +1 118.9453245 +1 2 1 22
O 1.28516612 +1 119.3330356 +1 -179.6637878 +1 10 7 11
H 1.11498284 +1 110.8258832 +1 80.9291943 +1 22 2 1
H 1.10692192 +1 112.9441420 +1 119.2943233 +1 22 2 26
H 1.10683420 +1 112.9698147 +1 -159.7187768 +1 23 3 1
H 1.11477822 +1 110.8359735 +1 -119.3791754 +1 23 3 28
H 1.12014496 +1 110.9345401 +1 72.0714544 +1 24 2 1
H 1.10692489 +1 112.8866356 +1 120.2202036 +1 24 2 30
H 1.12020436 +1 110.8823610 +1 117.8095797 +1 7 3 10
H 1.10685665 +1 112.8502048 +1 120.1407726 +1 7 3 32