Accuracy

li(i)o6(plus) (colgep)   1448 Li(I)O6(+) (COLGEP)

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    #  Species Formula
  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
  1453 Trinitromethane (Geo)HCN3O6
  1454 TrinitromethaneHCN3O6
  1455 1,1,1-TrinitroethaneC2H3N3O6
  1456 2,4,6-TrinitrotolueneC7H5N3O6
  1457 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1458 ASP-ASPC8H11N2O7


ΔHf: -213.0 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.
  
 CHARGE=1 PM7
Li(I)O6(+) (COLGEP)
 H=-213.0 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.26151873 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.26192838 +1   75.4136398 +1    0.0000000 +0     1     2     0
  O     2.26109383 +1  107.8597060 +1  -86.1096042 +1     1     2     3
  C     1.41693418 +1  121.6418879 +1  151.2803645 +1     2     1     3
  C     1.42226420 +1  107.3222953 +1 -132.4502747 +1     2     1     5
  C     1.42233758 +1  107.2333341 +1   19.0338233 +1     3     1     2
  C     1.41697168 +1  121.9028386 +1  132.5588332 +1     3     1     7
  C     1.41694041 +1  121.8245960 +1   64.5441055 +1     4     1     2
  C     1.42242505 +1  107.2249690 +1 -132.4821944 +1     4     1     9
  O     2.26372966 +1  156.5391151 +1  141.4039267 +1     1     2     4
  O     2.26178480 +1   90.6080684 +1   52.6341903 +1     1     2    11
  O     2.25924853 +1   91.3016824 +1   90.7553010 +1     1     2    12
  C     1.42224759 +1  107.1492602 +1  127.2467732 +1    13     1     2
  C     1.41696764 +1  121.9340705 +1 -153.4114638 +1    11     1     2
  C     1.42226121 +1  107.1850011 +1 -132.5533913 +1    11     1    15
  C     1.42237052 +1  107.2406916 +1 -141.9278785 +1    12     1     2
  C     1.41701741 +1  122.0729422 +1  132.6639306 +1    12     1    17
  C     1.41705765 +1  121.8368749 +1  132.4012394 +1    13     1    14
  H     1.09525946 +1  111.6741258 +1  -75.1614975 +1     5     2     1
  H     1.09745289 +1  109.7474990 +1 -123.3480730 +1     5     2    20
  H     1.10007560 +1  104.0024826 +1 -117.9873499 +1     5     2    21
  H     1.10705126 +1  109.3832005 +1   69.3117304 +1     6     2     1
  H     1.10794228 +1  109.8637511 +1  120.0995811 +1     6     2    23
  H     1.10789684 +1  109.9088349 +1 -170.7661002 +1     7     3     1
  H     1.10706477 +1  109.3791118 +1 -120.1359422 +1     7     3    25
  H     1.09744020 +1  109.8022377 +1  161.2683580 +1     8     3     1
  H     1.09533624 +1  111.6845107 +1  123.3257328 +1     8     3    27
  H     1.10002948 +1  103.9369933 +1  118.6673920 +1     8     3    28
  H     1.09761138 +1  109.8110021 +1  161.4888201 +1     9     4     1
  H     1.09993498 +1  103.9567513 +1 -117.9589236 +1     9     4    30
  H     1.09528983 +1  111.6251289 +1 -118.7261791 +1     9     4    31
  H     1.10795613 +1  109.8513893 +1 -170.4771319 +1    10     4     1
  H     1.10705360 +1  109.3353513 +1 -120.0748581 +1    10     4    33
  H     1.10712454 +1  109.4092730 +1   69.0227711 +1    14    13     1
  H     1.10803065 +1  109.9225909 +1  120.1317940 +1    14    13    35
  H     1.09737343 +1  109.8339021 +1  161.5196485 +1    15    11     1
  H     1.09534600 +1  111.6577344 +1  123.3312517 +1    15    11    37
  H     1.10011349 +1  103.9236344 +1  118.6429904 +1    15    11    38
  H     1.10789972 +1  109.8605214 +1 -170.5934749 +1    16    11     1
  H     1.10706615 +1  109.3452346 +1 -120.0697883 +1    16    11    40
  H     1.10710642 +1  109.3760816 +1   69.1647167 +1    17    12     1
  H     1.10803235 +1  109.9193380 +1  120.0711830 +1    17    12    42
  H     1.09523157 +1  111.6688408 +1  -75.3859030 +1    18    12     1
  H     1.09739715 +1  109.7663707 +1 -123.3562192 +1    18    12    44
  H     1.10009856 +1  103.9932816 +1 -118.0004537 +1    18    12    45
  H     1.09515951 +1  111.6209485 +1  -75.2311907 +1    19    13     1
  H     1.10003790 +1  104.0176777 +1  118.7277701 +1    19    13    47
  H     1.09759577 +1  109.7926759 +1  117.9483389 +1    19    13    48