PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gallium (iii) edta
3805 Gallium (III) EDTA
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ΔHf: -442.9 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 PM7
Gallium (III) EDTA
H=-442.9 HR=PW91D
Ga 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.14886968 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.14853178 +1 82.1812346 +1 0.0000000 +0 1 2 0
O 1.91961328 +1 81.3399874 +1 168.3509092 +1 1 2 3
O 1.96845050 +1 85.9992137 +1 -88.0168464 +1 1 2 4
O 1.96850802 +1 79.8804512 +1 -167.6674709 +1 1 2 5
C 1.48554377 +1 103.3129487 +1 -134.8646116 +1 3 1 2
C 1.49312860 +1 108.8100470 +1 120.6386324 +1 3 1 7
C 1.49300617 +1 108.7823805 +1 -14.3384393 +1 2 1 3
C 1.56002500 +1 106.9186119 +1 -37.1666021 +1 7 3 1
O 1.21272723 +1 118.5476951 +1 -153.9385420 +1 10 7 3
C 1.27957577 +1 120.1445594 +1 -89.2408860 +1 5 1 2
O 1.21632584 +1 125.2853295 +1 170.0389010 +1 12 5 1
H 1.10693764 +1 112.4029621 +1 161.1873015 +1 8 3 1
H 1.10693019 +1 112.4054155 +1 161.2886630 +1 9 2 1
C 1.29332082 +1 116.2430976 +1 -21.9868162 +1 4 1 2
O 1.21276022 +1 124.1585340 +1 -176.8530199 +1 16 4 1
C 1.27958512 +1 120.1653913 +1 -6.3646545 +1 6 1 2
O 1.21633115 +1 125.2836733 +1 169.9693351 +1 18 6 1
H 1.11536821 +1 109.3924430 +1 118.3912675 +1 8 3 14
H 1.11540688 +1 109.3838323 +1 118.3666301 +1 9 2 15
C 1.48703759 +1 108.7524807 +1 121.4168473 +1 2 1 9
C 1.48705964 +1 108.7047175 +1 121.4188512 +1 3 1 8
C 1.48551246 +1 103.2841851 +1 117.9626950 +1 2 1 22
O 1.29337204 +1 117.2696772 +1 178.4485562 +1 10 7 11
H 1.11257707 +1 111.2517250 +1 89.3968537 +1 22 2 1
H 1.10293928 +1 113.6512676 +1 120.4750474 +1 22 2 26
H 1.10287720 +1 113.6716032 +1 -150.2799056 +1 23 3 1
H 1.11256967 +1 111.2304847 +1 -120.5470643 +1 23 3 28
H 1.11541964 +1 111.1822933 +1 78.7218719 +1 24 2 1
H 1.10198084 +1 113.8558458 +1 121.8408313 +1 24 2 30
H 1.11528480 +1 111.1776355 +1 116.0953005 +1 7 3 10
H 1.10191029 +1 113.8338276 +1 121.7833430 +1 7 3 32