Accuracy

li(plus)(h2o)6   1439 Li(+)(H2O)6

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    #  Species Formula
  1429 1,3,5,7,9-pentaoxecaneC5H10O5
  1430 3,5,7,9,11-Pentaoxa-tridecaneC8H18O5
  1431 15-Crown-5C10H20O5
  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)6 H12LiO6
  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


ΔHf: -252.9 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(+)(H2O)6
 H=-252.9 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.24939025 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.59181234 +1  111.4461470 +1    0.0000000 +0     1     2     0
  O     2.10628474 +1  133.3746465 +1  -51.2963075 +1     1     2     3
  O     3.41795455 +1   98.6811321 +1   44.8522772 +1     1     2     3
  O     2.26740904 +1  100.4218511 +1  103.0150694 +1     1     2     5
  O     4.48005155 +1   27.2828565 +1  109.0700627 +1     1     2     6
  H     0.97726529 +1  126.7439874 +1  103.2369471 +1     2     1     3
  H     0.95680614 +1  127.0878149 +1 -161.2370115 +1     2     1     8
  H     0.95093334 +1  179.9937419 +1  -34.9813592 +1     3     1     2
  H     0.96127177 +1   71.4991410 +1  115.6569071 +1     3     1    10
  H     0.98194268 +1  108.0538950 +1   -1.6367434 +1     4     1     3
  H     0.95695540 +1  146.2848498 +1 -172.7323638 +1     4     1    12
  H     0.96371111 +1  121.8176675 +1  144.1720844 +1     5     1     2
  H     0.96332625 +1  127.8608498 +1 -151.0976514 +1     5     1    14
  H     0.96241185 +1  135.5211781 +1  177.9103514 +1     6     1     2
  H     0.96328012 +1  119.4781035 +1 -179.8710692 +1     6     1    16
  H     0.95902961 +1  128.9163117 +1  -74.4078138 +1     7     1     2
  H     0.95890944 +1  124.8559942 +1  178.6511983 +1     7     1    18