Accuracy

li(i)o4 (fecwit)   1452 Li(I)O4 (FECWIT)

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    #  Species Formula
  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
  1453 Trinitromethane (Geo)HCN3O6
  1454 TrinitromethaneHCN3O6
  1455 1,1,1-TrinitroethaneC2H3N3O6
  1456 2,4,6-TrinitrotolueneC7H5N3O6
  1457 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1458 ASP-ASPC8H11N2O7
  1459 2,4,6-TrinitroanisoleC7H5N3O7
  1460 2,4,6-TrinitrophenetoleC8H7N3O7
  1461 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1462 Be(II)O4(2-) (MALBEK)H4BeC6O8


ΔHf: -252.8 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
Li(I)O4 (FECWIT)
 H=-252.8 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     1.94438460 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.33575036 +1  104.6150691 +1    0.0000000 +0     2     1     0
  C     3.57321691 +1   97.3167389 +1   23.3437102 +1     1     2     3
  C     1.40724965 +1   99.5814127 +1 -109.6970885 +1     4     1     2
  N     1.42866034 +1  119.6860610 +1  175.5597256 +1     5     4     1
  O     1.22613032 +1  118.6687445 +1   -1.8766317 +1     6     5     4
  O     1.22500742 +1  118.8223100 +1 -178.5220485 +1     6     5     7
  C     1.41017238 +1  120.5785452 +1  178.7066022 +1     5     4     6
  C     1.37205451 +1  120.1141395 +1    3.9725887 +1     9     5     4
  O     2.34027725 +1   73.9350656 +1 -118.6457013 +1     2     1     3
  O     2.33541799 +1   74.0246324 +1 -129.4875227 +1     2     1    11
  H     2.14588888 +1   46.1799345 +1 -178.7176899 +1     4     1     5
  H     1.09626100 +1  141.2763879 +1   -2.7965358 +1     4     1    13
  H     1.09601262 +1  119.0095801 +1  179.6281020 +1     9     5    10
  H     1.08221806 +1  121.6460371 +1 -179.0361347 +1    10     9     5
  H     0.95585960 +1  141.8797849 +1  148.5441544 +1     3     2     1
  H     0.97205267 +1  111.8138319 +1 -166.0935042 +1     3     2    17
  H     0.98074582 +1   90.1009824 +1    0.4227703 +1    11     2     1
  H     0.95248068 +1  148.6469623 +1 -120.8600162 +1    11     2    19
  H     0.97976713 +1   91.1759431 +1    4.6948847 +1    12     2     1
  H     0.95263580 +1  144.4513727 +1 -119.1756187 +1    12     2    21
  C     1.25981855 +1  106.6734172 +1  -18.4411798 +1     1     2     4
  C     1.08528366 +1   33.2445333 +1    0.7687055 +1    13     4     1