PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tri-acetyl borate r
1444 Tri-acetyl borate (Geo)
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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
Tri-acetyl borate
<B-O> <><> <><><> <C-O><B-O-C> GR=PW91D
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.38923500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.40943745 +1 120.0545729 +1 0.0000000 +0 1 2 0
O 1.40788723 +1 120.1550480 +1 179.5570656 +1 1 2 3
C 1.40186000 +1 128.1719450 +1 0.9251668 +1 2 1 3
C 1.35056877 +1 125.5936807 +1 -179.8679794 +1 3 1 2
C 1.35116680 +1 125.5131909 +1 1.5638002 +1 4 1 2
O 1.19979749 +1 123.6842626 +1 0.0853631 +1 6 3 1
O 1.19338394 +1 122.2974375 +1 0.2775479 +1 5 2 1
O 1.19974599 +1 123.7537234 +1 1.0324249 +1 7 4 1
C 1.48599952 +1 107.5892868 +1 179.9413970 +1 5 2 9
C 1.49445245 +1 109.0153727 +1 -179.9806186 +1 6 3 8
C 1.49409807 +1 108.7565371 +1 179.8386458 +1 7 4 10
H 1.10352758 +1 111.2309085 +1 59.1360696 +1 11 5 2
H 1.10387101 +1 111.1980941 +1 -117.8690823 +1 11 5 14
H 1.09990140 +1 111.1651724 +1 -120.9878875 +1 11 5 15
H 1.10037201 +1 110.5720425 +1 -122.1752869 +1 12 6 3
H 1.10044831 +1 110.5273574 +1 -119.1106934 +1 12 6 17
H 1.10375586 +1 112.3594817 +1 -120.3527858 +1 12 6 18
H 1.10224072 +1 111.2043161 +1 58.4555357 +1 13 7 4
H 1.10244694 +1 111.1377693 +1 -118.0782729 +1 13 7 20
H 1.09910316 +1 111.0849819 +1 -120.9146714 +1 13 7 21