PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sr(ii)(h2o)5.ir
5964 Sr(II)(H2O)5.I (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
Sr(II)(H2O)5.I
<Sr-I> <Sr-O> GR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 3.17560200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.62974700 +1 78.9110479 +1 0.0000000 +0 1 2 0
O 2.17634691 +1 80.0551398 +1 93.8990494 +1 1 2 3
O 2.20636930 +1 176.2578148 +1 69.0487230 +1 1 2 4
O 2.19064112 +1 80.4725261 +1 33.4268626 +1 1 2 5
O 2.16567691 +1 95.0129549 +1 -80.1301087 +1 1 6 2
H 0.97898594 +1 120.0411266 +1 52.0261435 +1 7 1 6
H 0.97617880 +1 118.2924052 +1 128.2848667 +1 7 1 8
H 0.98172568 +1 119.3481737 +1 -8.1845214 +1 4 1 2
H 0.96262140 +1 133.1107926 +1 160.2653801 +1 4 1 10
H 0.96889127 +1 125.8973220 +1 104.4192122 +1 6 1 2
H 0.98234544 +1 117.7257939 +1 -135.0324491 +1 6 1 12
H 0.96177776 +1 138.6789242 +1 143.0846698 +1 3 1 2
H 0.97344274 +1 108.0003645 +1 -140.2008523 +1 3 1 14
H 0.96648492 +1 128.5997960 +1 -162.0475019 +1 5 1 2
H 0.96745770 +1 125.7804089 +1 -172.4886321 +1 5 1 16