PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
zn(ii)(h2o)4(oh)2
3731 Zn(OH)2.(H2O)4
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ΔHf: -329.1 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.
PM7
Zn(OH)2.(H2O)4
H=-329.1 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.85662096 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.04562852 +1 99.7778419 +1 0.0000000 +0 1 2 0
O 3.28153433 +1 54.3870571 +1 22.3241971 +1 1 2 3
O 2.29356568 +1 74.9729558 +1 153.4081608 +1 1 2 4
O 2.06009379 +1 110.0057815 +1 125.4734214 +1 1 2 5
O 1.77747055 +1 87.1021257 +1 -144.0392283 +1 1 6 2
H 0.93825875 +1 112.4005836 +1 81.8416021 +1 2 1 3
H 0.91790463 +1 122.5845558 +1 -33.2974004 +1 7 1 5
H 1.00060120 +1 39.8092913 +1 5.4509761 +1 4 1 2
H 0.95154276 +1 108.7193583 +1 91.3846470 +1 4 1 10
H 0.98742314 +1 95.4037876 +1 -176.9172532 +1 6 1 2
H 1.05218363 +1 90.8281217 +1 -101.1468323 +1 6 1 12
H 0.98392333 +1 78.5651889 +1 22.0779339 +1 3 1 2
H 1.00299809 +1 54.5445496 +1 114.5882344 +1 3 1 14
H 0.96375123 +1 107.8226023 +1 86.6827663 +1 5 1 2
H 1.03663620 +1 67.0464672 +1 -97.1728660 +1 5 1 16