Accuracy

li(plus)(h2o)4r   1367 Li(+)(H2O)4 (Geo)

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    #  Species Formula
  1357 Val-val (Geo)C10H20N2O3
  1358 VAL-VALC10H20N2O3
  1359 Ile-ile (Geo)C12H24N2O3
  1360 ILE-ILEC12H24N2O3
  1361 LEU-LEUC12H24N2O3
  1362 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1363 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1364 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1365 2,4,6-Trimethoxy-s-triazineC6H9N3O3
  1366 Li(+)(H2O)4H8LiO4
  1367 Li(+)(H2O)4 (Geo) H8LiO4
  1368 Li(I)(H2O)4(+) (BADTUV10) (Geo)H8LiO4
  1369 Li(I)(H2O)4(+) (BADTUV10)H8LiO4
  1370 B(OH)4, anion (Geo)H4BO4
  1371 TetrahydroxydiboraneH4B2O4
  1372 Oxalic acidC2H2O4
  1373 Formic acid, dimer (Geo)C2H4O4
  1374 Formic acid, dimerC2H4O4
  1375 DioxybismethanolC2H6O4
  1376 (C2H4)BO4H2, anion (Geo)H6BC2O4
  1377 1,4-Dioxan-2,5-dioneC4H4O4


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)4
 <Li-O> GR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.02361600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.32218661 +1  110.0369583 +1    0.0000000 +0     1     2     0
  O     2.32473827 +1  110.8324012 +1  116.5479853 +1     1     2     3
  O     2.31910768 +1  112.3088893 +1  117.7617732 +1     1     2     4
  H     0.96586886 +1  127.9303669 +1  156.6628564 +1     2     1     3
  H     0.96600363 +1  127.3925080 +1 -174.8936929 +1     2     1     6
  H     0.96325077 +1  129.0556454 +1  -89.5227950 +1     3     1     2
  H     0.96361832 +1  126.1603322 +1 -174.3123041 +1     3     1     8
  H     0.96309821 +1  128.1048915 +1  173.1255320 +1     4     1     2
  H     0.96334551 +1  127.2070176 +1  179.9333980 +1     4     1    10
  H     0.96351552 +1  126.9990590 +1  -89.9187346 +1     5     1     2
  H     0.96334696 +1  128.3844516 +1 -177.9024061 +1     5     1    12