Accuracy

tri-acetyl borate   1443 Tri-acetyl borate

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  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 borate H9BC6O6
  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
  1453 Trinitromethane (Geo)HCN3O6


ΔHf: -348.3 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
Tri-acetyl borate
 H=-348.3 HR=PW91D
  B     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.40562768 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.40520203 +1  120.0758007 +1    0.0000000 +0     1     2     0
  O     1.40515005 +1  119.9286687 +1  179.5348413 +1     1     2     3
  C     1.35325289 +1  125.3709839 +1    1.1465686 +1     2     1     3
  C     1.35258654 +1  125.6320831 +1 -179.8164747 +1     3     1     2
  C     1.35309108 +1  125.5896418 +1    1.6550526 +1     4     1     2
  O     1.19964498 +1  123.5283425 +1    0.0780923 +1     6     3     1
  O     1.19928287 +1  123.5371654 +1    0.4209088 +1     5     2     1
  O     1.19925572 +1  123.5404789 +1    0.9619449 +1     7     4     1
  C     1.49335267 +1  108.7405699 +1  179.9349822 +1     5     2     9
  C     1.49361280 +1  108.9338025 +1  179.9844150 +1     6     3     8
  C     1.49336795 +1  108.7318431 +1  179.8287572 +1     7     4    10
  H     1.10235045 +1  111.1850859 +1   59.3241459 +1    11     5     2
  H     1.10264256 +1  111.1750899 +1 -118.0884986 +1    11     5    14
  H     1.09930182 +1  111.0796192 +1 -120.9430488 +1    11     5    15
  H     1.10051814 +1  110.5640306 +1 -122.2284707 +1    12     6     3
  H     1.10059309 +1  110.5327385 +1 -119.1543387 +1    12     6    17
  H     1.10432379 +1  112.3511288 +1 -120.3417601 +1    12     6    18
  H     1.10239354 +1  111.2124379 +1   58.5356020 +1    13     7     4
  H     1.10260119 +1  111.1521176 +1 -118.0857173 +1    13     7    20
  H     1.09928256 +1  111.0769453 +1 -120.9154557 +1    13     7    21