PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
indium(iii)(edta)(-)
5433 Indium(III)(EDTA)
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ΔHf: -421.8 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
Indium(III)(EDTA)
H=-421.8 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.37407259 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.37483682 +1 75.5963564 +1 0.0000000 +0 1 2 0
O 2.14225191 +1 75.2306097 +1 165.5012456 +1 1 2 3
O 2.18446442 +1 83.8339989 +1 -91.0226696 +1 1 2 4
O 2.18505735 +1 73.4709533 +1 -162.2742102 +1 1 2 5
C 1.48683515 +1 103.9009769 +1 -134.7422735 +1 3 1 2
C 1.49509736 +1 109.7577467 +1 119.9685220 +1 3 1 7
C 1.49511852 +1 109.7510729 +1 -14.8011800 +1 2 1 3
C 1.56168245 +1 109.2100944 +1 -39.5075833 +1 7 3 1
O 1.21588854 +1 117.6594840 +1 -149.4055978 +1 10 7 3
C 1.27485196 +1 121.4629915 +1 -79.4102186 +1 5 1 2
O 1.21902439 +1 124.9915426 +1 165.2106437 +1 12 5 1
H 1.10794256 +1 112.0589019 +1 163.5653162 +1 8 3 1
H 1.10790784 +1 112.0777765 +1 163.6070525 +1 9 2 1
C 1.28529511 +1 118.2750211 +1 -16.6862080 +1 4 1 2
O 1.21580514 +1 123.9302095 +1 178.6273270 +1 16 4 1
C 1.27491077 +1 121.4439268 +1 -2.4112977 +1 6 1 2
O 1.21903924 +1 125.0360264 +1 164.7630519 +1 18 6 1
H 1.11609131 +1 109.3857529 +1 117.9052978 +1 8 3 14
H 1.11611239 +1 109.3696667 +1 117.8954291 +1 9 2 15
C 1.48675507 +1 109.4056289 +1 121.9962746 +1 2 1 9
C 1.48682971 +1 109.3885585 +1 121.9566631 +1 3 1 8
C 1.48697380 +1 103.8690097 +1 118.0730379 +1 2 1 22
O 1.28550821 +1 118.4633986 +1 -179.5003525 +1 10 7 11
H 1.11293198 +1 111.0370586 +1 86.2050301 +1 22 2 1
H 1.10403783 +1 113.4216969 +1 120.0153217 +1 22 2 26
H 1.10398938 +1 113.4085510 +1 -153.6428876 +1 23 3 1
H 1.11297345 +1 111.0527244 +1 -120.0893806 +1 23 3 28
H 1.11570520 +1 110.8135933 +1 77.3236206 +1 24 2 1
H 1.10387965 +1 113.3115527 +1 120.7363713 +1 24 2 30
H 1.11598906 +1 110.7947846 +1 116.7703720 +1 7 3 10
H 1.10380725 +1 113.3737835 +1 120.8276163 +1 7 3 32