PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sn(iv)(h2o)3.(oh)3r
5525 Sn(IV)(H2O)3(OH)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=1 PM7
Sn(IV)(H2O)3(OH)3
<Sn-O> <Sn-O> GR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.32069800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.00422800 +1 97.2625042 +1 0.0000000 +0 1 2 0
O 1.91271623 +1 106.8689326 +1 146.0472858 +1 1 2 3
O 2.20604052 +1 176.4169956 +1 90.0455480 +1 1 2 4
O 2.21910763 +1 68.5179682 +1 83.0890638 +1 1 2 3
O 1.88044293 +1 71.9687287 +1 167.4834905 +1 1 2 6
H 0.99929278 +1 104.2753299 +1 127.7607583 +1 2 1 3
H 0.98648201 +1 110.4057256 +1 -109.9220399 +1 2 1 8
H 0.95374691 +1 117.2978663 +1 126.2416817 +1 3 1 2
H 0.93189032 +1 131.5001401 +1 63.0904823 +1 4 1 2
H 0.97852678 +1 119.9838405 +1 14.4596506 +1 5 1 7
H 0.99713087 +1 108.7371496 +1 -121.1431111 +1 5 1 12
H 1.00110016 +1 107.1520767 +1 123.8107250 +1 6 1 2
H 0.98498587 +1 117.0745767 +1 -115.6637383 +1 6 1 14
H 0.92516432 +1 136.5457105 +1 119.4875478 +1 7 1 2