PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
aluminum trisoxalate r
1832 Aluminum trisoxalate (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
Aluminum trisoxalate
<Al-O> GR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.95041900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.99255994 +1 84.1130298 +1 0.0000000 +0 1 2 0
O 1.98585922 +1 175.4366547 +1 44.5840392 +1 1 2 3
O 1.98628276 +1 93.1412759 +1 -176.7139712 +1 1 2 3
O 1.98658052 +1 93.1040176 +1 -93.2835938 +1 1 2 5
O 1.98699952 +1 90.7521315 +1 177.0800305 +1 1 2 6
C 1.28984863 +1 114.0981850 +1 -0.1661939 +1 2 1 3
C 1.28624512 +1 112.8108854 +1 -0.1063637 +1 3 1 2
C 1.28692418 +1 113.3980936 +1 -177.1302234 +1 6 1 2
C 1.28694175 +1 113.4018306 +1 45.7256338 +1 4 1 2
C 1.28686691 +1 113.3389254 +1 89.7779183 +1 5 1 2
C 1.28689693 +1 113.3025657 +1 -92.6912107 +1 7 1 2
O 1.22503777 +1 123.2939339 +1 -179.3781838 +1 12 5 1
O 1.22502484 +1 123.2855396 +1 179.8535909 +1 13 7 1
O 1.22378292 +1 123.2322453 +1 -179.7163635 +1 8 2 1
O 1.22492368 +1 123.5748916 +1 -179.7351564 +1 9 3 1
O 1.22494578 +1 123.2991073 +1 -179.4824716 +1 10 6 1
O 1.22498496 +1 123.2861044 +1 -179.7513259 +1 11 4 1