PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sn(iv)(h2o)4(oh)2r
5527 Sn(IV)(H2O)4(OH)2 (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
Sn(IV)(H2O)4(OH)2
<Sn-O> <Sn-O> GR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.27866400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.96512700 +1 117.4939602 +1 0.0000000 +0 1 2 0
O 1.79771077 +1 94.0142703 +1 -150.3985152 +1 1 2 3
O 2.12590402 +1 151.8267253 +1 -95.1117307 +1 1 2 4
O 2.08428026 +1 70.9269461 +1 -17.4391125 +1 1 2 5
O 2.14321979 +1 74.6623710 +1 -160.0222291 +1 1 2 6
H 0.99412201 +1 114.3285552 +1 153.5139773 +1 2 1 3
H 0.99430617 +1 115.8867979 +1 -120.4484765 +1 2 1 8
H 0.94389223 +1 131.4524433 +1 47.5485189 +1 3 1 2
H 0.91668282 +1 175.1633603 +1 -123.8534576 +1 4 1 2
H 1.00942179 +1 112.5042834 +1 -132.8440278 +1 5 1 2
H 0.99381534 +1 120.1644947 +1 -124.6883336 +1 5 1 12
H 0.98617880 +1 124.7621789 +1 174.2683813 +1 6 1 2
H 0.98586399 +1 126.6323624 +1 -176.5338323 +1 6 1 14
H 0.99496004 +1 118.2982736 +1 -109.2039252 +1 7 1 2
H 1.01448916 +1 110.4246797 +1 -120.3967408 +1 7 1 16