PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
h6si2o7
1935 H6Si2O7
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ΔHf: -550.0 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
H6Si2O7
H=-550 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.57202032 +1 0.0000000 +0 0.0000000 +0 1 0 0
Si 1.57250743 +1 177.8234371 +1 0.0000000 +0 2 1 0
O 1.58350041 +1 110.3109224 +1 -54.8981579 +1 3 2 1
O 1.58368363 +1 110.1016229 +1 119.9707294 +1 3 2 4
O 1.58333442 +1 110.0163413 +1 120.0225053 +1 3 2 5
O 1.58378265 +1 110.1377134 +1 -123.4064388 +1 1 2 4
O 1.58349878 +1 110.3995820 +1 120.0075982 +1 1 2 7
O 1.58368918 +1 109.8125364 +1 120.0789097 +1 1 2 8
H 0.95929746 +1 128.2914887 +1 76.7108213 +1 4 3 2
H 0.95837453 +1 128.3690382 +1 72.6241191 +1 5 3 2
H 0.95911036 +1 128.1666023 +1 76.5291801 +1 6 3 2
H 0.95901739 +1 128.2818197 +1 79.2827132 +1 7 1 2
H 0.95867627 +1 128.3320010 +1 73.7955264 +1 8 1 2
H 0.95889963 +1 128.1818779 +1 76.5195458 +1 9 1 2