PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sn(iv)(h2o)3.(oh)3
5524 Sn(IV)(H2O)3(OH)3
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ΔHf: -150.4 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=1 PM7
Sn(IV)(H2O)3(OH)3
H=-150.4 HR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.22854840 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.87765520 +1 76.7569320 +1 0.0000000 +0 1 2 0
O 1.91770487 +1 130.3978812 +1 139.3140684 +1 1 2 3
O 2.21340381 +1 154.5556943 +1 -167.3307238 +1 1 2 4
O 2.21649703 +1 69.9136914 +1 96.1730934 +1 1 2 3
O 1.86061749 +1 75.0003049 +1 143.8003438 +1 1 2 6
H 0.99798599 +1 106.7561763 +1 112.8048255 +1 2 1 3
H 1.00069893 +1 105.0456837 +1 -109.9780593 +1 2 1 8
H 0.92943885 +1 135.0155623 +1 149.7546720 +1 3 1 2
H 0.93072916 +1 130.5929435 +1 74.3974828 +1 4 1 2
H 0.97649605 +1 120.0789305 +1 -95.4141016 +1 5 1 3
H 0.99231613 +1 109.8569159 +1 -123.0950980 +1 5 1 12
H 0.99803466 +1 108.2812363 +1 150.1261069 +1 6 1 2
H 0.98228152 +1 116.2196947 +1 -117.7953858 +1 6 1 14
H 0.90772992 +1 148.7646919 +1 -162.6296021 +1 7 1 2