Accuracy
in(iii)(ox)3(3-)
5432 In(III)(Ox)3(3-)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -532.5 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=-3 PM7
In(III)(Ox)3(3-)
H=-532.5 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.21736297 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.21311775 +1 73.2793821 +1 0.0000000 +0 1 2 0
O 2.21589927 +1 93.7875542 +1 -103.0363957 +1 1 2 3
O 2.21588214 +1 159.6664404 +1 48.9535713 +1 1 2 4
O 2.21476371 +1 92.3025589 +1 -142.6522739 +1 1 2 5
O 2.21535888 +1 103.6313299 +1 -73.3586012 +1 1 2 6
C 1.27821340 +1 118.2399177 +1 0.2615584 +1 2 1 3
C 1.27886736 +1 118.3464528 +1 0.1003472 +1 3 1 2
C 1.27836810 +1 118.3951420 +1 164.5115458 +1 4 1 2
C 1.27828423 +1 118.4165893 +1 -51.5507646 +1 5 1 2
C 1.27834662 +1 118.2791728 +1 -102.3083112 +1 6 1 2
C 1.27857289 +1 118.2644000 +1 88.0128571 +1 7 1 2
O 1.22560585 +1 123.4908620 +1 178.5088563 +1 12 6 1
O 1.22562296 +1 123.4593659 +1 179.5225880 +1 13 7 1
O 1.22557453 +1 123.5142371 +1 179.3395678 +1 10 4 1
O 1.22564141 +1 123.5210753 +1 179.2982570 +1 11 5 1
O 1.22569249 +1 123.5738538 +1 179.6351729 +1 8 2 1
O 1.22545087 +1 123.4330423 +1 179.8000649 +1 9 3 1