PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sr(ii)(h2o)6
4502 Sr(II)(H2O)6
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ΔHf: -87.1 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=2 PM7
Sr(II)(H2O)6
H=-87.1 HR=PW91D
Sr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.21044075 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.21008913 +1 89.9571790 +1 0.0000000 +0 1 2 0
O 2.21149508 +1 90.1069970 +1 89.8640679 +1 1 2 3
O 2.21076174 +1 90.0159830 +1 89.8726640 +1 1 2 4
O 2.20934694 +1 89.9975026 +1 90.2001529 +1 1 2 5
O 2.21045026 +1 89.7793096 +1 179.8614417 +1 1 6 2
H 0.96968432 +1 127.6111732 +1 0.1271538 +1 2 1 3
H 0.96962218 +1 127.6133092 +1 179.9555446 +1 2 1 8
H 0.96962519 +1 127.7394422 +1 0.2363548 +1 7 1 3
H 0.96965344 +1 127.4964024 +1 179.1762126 +1 7 1 10
H 0.96966308 +1 127.6067458 +1 0.0273924 +1 4 1 2
H 0.96959150 +1 127.6379941 +1 -179.9655258 +1 4 1 12
H 0.96965554 +1 127.5503564 +1 179.9478320 +1 6 1 2
H 0.96965568 +1 127.6662179 +1 -179.8443575 +1 6 1 14
H 0.96963356 +1 127.5647969 +1 90.1051720 +1 3 1 2
H 0.96967046 +1 127.6582861 +1 179.5510033 +1 3 1 16
H 0.96966734 +1 127.6625779 +1 89.9522933 +1 5 1 2
H 0.96960149 +1 127.5740830 +1 -179.6598771 +1 5 1 18