PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sr(ii)(h2o)5.i
5963 Sr(II)(H2O)5.I
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ΔHf: -238.2 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
Sr(II)(H2O)5.I
H=-238.2 HR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 3.06053599 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20795656 +1 84.0255072 +1 0.0000000 +0 1 2 0
O 2.21152646 +1 82.3278846 +1 81.0378470 +1 1 2 3
O 2.18316186 +1 85.8474583 +1 96.4593121 +1 1 2 4
O 2.21691866 +1 82.3364469 +1 76.6826035 +1 1 2 5
O 2.20875237 +1 95.8720072 +1 -159.4600162 +1 1 6 2
H 0.96875497 +1 119.8631667 +1 99.1863058 +1 7 1 6
H 0.96277754 +1 133.9960960 +1 179.4530001 +1 7 1 8
H 0.97914599 +1 118.6462604 +1 -1.1800239 +1 4 1 2
H 0.96382010 +1 131.8184942 +1 153.0047570 +1 4 1 10
H 0.96425577 +1 130.9524965 +1 143.2939010 +1 6 1 2
H 0.98026982 +1 117.6229496 +1 -147.1869616 +1 6 1 12
H 0.97280342 +1 117.5520161 +1 85.4587829 +1 3 1 2
H 0.97782067 +1 119.1245227 +1 -126.1436916 +1 3 1 14
H 0.97073299 +1 119.9200048 +1 98.8597434 +1 5 1 2
H 0.97670691 +1 120.0778337 +1 -131.1508317 +1 5 1 16