PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
b3o3(oh)3
1443 B3O3(OH)3
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ΔHf: -521.9 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
B3O3(OH)3
H=-521.9 HR=PW91D
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.41060564 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 1.40120151 +1 118.3871438 +1 0.0000000 +0 2 1 0
O 1.41084786 +1 121.5949981 +1 0.0344177 +1 3 2 1
B 1.40116403 +1 118.4169385 +1 -0.0110049 +1 4 3 2
O 1.41075610 +1 121.5770604 +1 -0.0617160 +1 5 4 3
O 1.39659687 +1 118.7518973 +1 -179.9574162 +1 1 6 5
O 1.39662192 +1 119.5617070 +1 -179.9868574 +1 5 6 1
O 1.39657543 +1 118.8440475 +1 -179.9296514 +1 3 2 1
H 0.96656810 +1 114.2264194 +1 -179.9912494 +1 7 1 6
H 0.96657886 +1 114.2113627 +1 0.0108101 +1 8 5 6
H 0.96660708 +1 114.2198615 +1 -179.9986426 +1 9 3 2