Accuracy
ga(iii)(edta) (edtaga01)
3805 Ga(III)(EDTA) (EDTAGA01)
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Geometry predicted using PM7
ΔHf: -430.0 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
Ga(III)(EDTA) (EDTAGA01)
H=-430 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.92125778 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.06642780 +1 78.1751975 +1 0.0000000 +0 1 2 0
N 2.09856329 +1 80.6048025 +1 -158.6496874 +1 1 2 3
O 3.56770546 +1 83.2084276 +1 112.1830813 +1 4 1 2
O 1.90555309 +1 95.4174236 +1 -124.5189363 +1 1 2 4
O 2.20954194 +1 148.4056349 +1 154.4483077 +1 6 1 2
O 5.84194954 +1 65.2867610 +1 -176.2589332 +1 3 1 2
O 2.23355216 +1 89.5157231 +1 -13.3805001 +1 8 3 1
N 2.15480804 +1 156.7120666 +1 78.5691969 +1 1 2 6
C 1.29613074 +1 120.0458169 +1 173.5731851 +1 2 1 3
C 1.48929332 +1 107.7447973 +1 -138.2362116 +1 4 1 5
C 1.20696959 +1 21.4181155 +1 -20.7843758 +1 5 4 1
C 1.49472683 +1 105.8795911 +1 118.2733167 +1 4 1 12
C 1.49656127 +1 109.4586615 +1 119.7848868 +1 4 1 14
C 1.50093651 +1 108.0515606 +1 57.4496930 +1 10 1 2
C 1.20486833 +1 29.2657646 +1 -8.8375679 +1 7 6 1
C 1.49174799 +1 107.7564005 +1 -119.9234507 +1 10 1 16
C 1.20389643 +1 30.7980095 +1 4.9988271 +1 9 8 3
C 1.49144245 +1 109.1017540 +1 -119.6433029 +1 10 1 18
H 0.99416666 +1 174.3069299 +1 -47.5499982 +1 8 3 9
H 0.99733525 +1 103.5499576 +1 -111.8113662 +1 3 1 8
H 0.99210511 +1 104.8000982 +1 -107.3529778 +1 3 1 22
H 1.11080953 +1 111.8228888 +1 -86.2011125 +1 12 4 1
H 1.10739681 +1 113.4261446 +1 -120.5782350 +1 12 4 24
H 1.11603491 +1 111.0073055 +1 -90.8485394 +1 14 4 1
H 1.10784219 +1 113.0127897 +1 -119.2125692 +1 14 4 26
H 1.11178282 +1 112.0274663 +1 -161.2194060 +1 15 4 1
H 1.11411539 +1 109.4510165 +1 -117.4794284 +1 15 4 28
H 1.11590379 +1 109.4609230 +1 84.6621913 +1 16 10 1
H 1.11529946 +1 111.9127863 +1 116.6684145 +1 16 10 30
H 1.11091117 +1 113.3970078 +1 -148.7959815 +1 18 10 1
H 1.11081392 +1 111.8597300 +1 -118.5618327 +1 18 10 32
H 1.13242010 +1 109.8863906 +1 -52.6686890 +1 20 10 1
H 1.12310937 +1 109.5104216 +1 113.5748478 +1 20 10 34
O 1.20452913 +1 124.7354993 +1 -179.5974910 +1 11 2 1
O 1.30041605 +1 123.5075774 +1 149.7891431 +1 13 5 4