PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
in(iii)(ox)3(3-)r
5435 In(III)(Ox)3(3-) (Geo)
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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-)
<In-O> GR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.23080800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.21280108 +1 73.0552170 +1 0.0000000 +0 1 2 0
O 2.21568370 +1 93.4643261 +1 -103.3247653 +1 1 2 3
O 2.21585422 +1 159.0873011 +1 49.0731897 +1 1 2 4
O 2.21523881 +1 92.6046132 +1 -142.8985438 +1 1 2 5
O 2.21516151 +1 104.0737631 +1 -73.3462266 +1 1 2 6
C 1.27757113 +1 118.0775675 +1 0.2534346 +1 2 1 3
C 1.27901564 +1 118.6403046 +1 0.0481671 +1 3 1 2
C 1.27845754 +1 118.4151980 +1 164.1145280 +1 4 1 2
C 1.27839125 +1 118.4216362 +1 -51.8211395 +1 5 1 2
C 1.27846282 +1 118.3521982 +1 -102.8726218 +1 6 1 2
C 1.27848527 +1 118.3606154 +1 88.1016060 +1 7 1 2
O 1.22557197 +1 123.4537315 +1 178.8176674 +1 12 6 1
O 1.22558752 +1 123.4430679 +1 179.8141527 +1 13 7 1
O 1.22556530 +1 123.4701374 +1 179.2094679 +1 10 4 1
O 1.22563159 +1 123.4569332 +1 179.4464196 +1 11 5 1
O 1.22593772 +1 123.5480056 +1 179.7045156 +1 8 2 1
O 1.22563700 +1 123.2997567 +1 179.8628671 +1 9 3 1