PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
aluminum trisoxalato h1r
1835 Aluminum trisoxalato H1 (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=-2 PM7
Aluminum trisoxalato H1
<Al-O> GR=PW91D
Al 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.89203700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.94957868 +1 85.5890696 +1 0.0000000 +0 1 2 0
O 1.94078316 +1 164.9179521 +1 -109.2556667 +1 1 2 3
O 2.04603239 +1 87.1901108 +1 -170.7644189 +1 1 2 3
O 1.92758156 +1 107.4329197 +1 -92.4625486 +1 1 2 5
O 2.15539369 +1 83.2685295 +1 175.2941576 +1 1 2 6
C 1.30778497 +1 114.5896004 +1 0.0881192 +1 2 1 3
C 1.29585975 +1 112.9133932 +1 0.8368533 +1 3 1 2
C 1.30079932 +1 112.8530349 +1 173.5107091 +1 6 1 2
C 1.30256828 +1 112.4754800 +1 -154.7846484 +1 4 1 2
C 1.25988172 +1 115.2426037 +1 83.5185940 +1 5 1 2
C 1.23026898 +1 105.2978993 +1 -88.6100467 +1 7 1 2
O 1.21119476 +1 129.8719616 +1 -179.4890063 +1 12 5 1
O 1.34398581 +1 118.3442298 +1 -179.4460729 +1 13 7 1
O 1.21290093 +1 122.8623635 +1 177.8376662 +1 8 2 1
O 1.21523469 +1 124.1415485 +1 179.5573303 +1 9 3 1
O 1.21504384 +1 123.2675013 +1 179.6781091 +1 10 6 1
O 1.21477448 +1 122.9425819 +1 178.8885603 +1 11 4 1
H 0.98801683 +1 113.2864128 +1 0.6370754 +1 15 13 7