Accuracy

tri-acetyl borate r   1442 Tri-acetyl borate (Geo)

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    #  Species Formula
  1432 LiNO3.2H2OH4LiNO5
  1433 LiNO3.2H2O (Geo)H4LiNO5
  1434 Dinitrogen pentoxideN2O5
  1435 SER-SERC6H12N2O5
  1436 THR-THRC8H16N2O5
  1437 Li(+)(H2O)5.OHH11LiO6
  1438 Li(+)(H2O)5.OH (Geo)H11LiO6
  1439 Li(+)(H2O)6H12LiO6
  1440 Li(+)(H2O)6 (Geo)H12LiO6
  1441 B3O3(OH)3H3B3O6
  1442 Tri-acetyl borate (Geo) H9BC6O6
  1443 Tri-acetyl borateH9BC6O6
  1444 Trimethyl methanetricarboxylateC7H10O6
  1445 Triethyl methanetricarboxylateC10H16O6
  1446 Triethyl 1,1,1-ethanetricarboxylateC11H18O6
  1447 Li(I)O6(+) (COLGEP) (Geo)H30LiC12O6
  1448 Li(I)O6(+) (COLGEP)H30LiC12O6
  1449 Li(I)O6(+) (LOLNOP01) (Geo)H30LiC12O6
  1450 Li(I)O6(+) (LOLNOP01)H30LiC12O6
  1451 Li(I)O4 (FECWIT) (Geo)H10LiC6NO6
  1452 Li(I)O4 (FECWIT)H10LiC6NO6


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