Accuracy

li(i)(h2o)4(plus) (badtuv10)   1369 Li(I)(H2O)4(+) (BADTUV10)

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    #  Species Formula
  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
  1378 Dimethyl oxalateC4H6O4
  1379 1,3,5,7-TetroxaneC4H8O4


ΔHf: -142.5 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)(H2O)4(+) (BADTUV10)
 H=-142.5 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.29855734 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.29202025 +1  107.4308536 +1    0.0000000 +0     1     2     0
  O     2.29454712 +1  108.8111261 +1 -123.0516080 +1     1     2     3
  O     2.29036406 +1  111.4976946 +1 -119.1862316 +1     1     2     4
  H     0.96339661 +1  126.9159741 +1 -104.1644781 +1     2     1     3
  H     0.96308982 +1  128.2849499 +1 -178.3334309 +1     2     1     6
  H     0.96295662 +1  128.5330540 +1  177.8126275 +1     3     1     2
  H     0.96335400 +1  126.6728999 +1  178.8168340 +1     3     1     8
  H     0.96328955 +1  127.6870848 +1  149.2963018 +1     4     1     2
  H     0.96321514 +1  127.5448230 +1 -178.7716207 +1     4     1    10
  H     0.96296318 +1  128.0568400 +1  -74.9916508 +1     5     1     2
  H     0.96326254 +1  127.1272392 +1  179.9479377 +1     5     1    12