PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

lihco3.2h2or   1429 LiHCO3.2H2O (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1419 m-DinitrobenzeneC6H4N2O4
  1420 o-DinitrobenzeneC6H4N2O4
  1421 p-DinitrobenzeneC6H4N2O4
  1422 2,4-DinitrotolueneC7H6N2O4
  1423 DinitrophenylmethaneC7H6N2O4
  1424 N,N'-Bis(m-methoxyphenyl) terephthalamideC22H20N2O4
  1425 N,N'-Bis(o-methoxyphenyl) terephthalamideC22H20N2O4
  1426 N,N'-Bis(p-methoxyphenyl) terephthalamideC22H20N2O4
  1427 MethyldinitramineCH3N3O4
  1428 LiHCO3.2H2OH5LiCO5
  1429 LiHCO3.2H2O (Geo) H5LiCO5
  1430 Tartronic acidC3H4O5
  1431 1,3,5,7,9-pentaoxecaneC5H10O5
  1432 3,5,7,9,11-Pentaoxa-tridecaneC8H18O5
  1433 15-Crown-5C10H20O5
  1434 LiNO3.2H2OH4LiNO5
  1435 LiNO3.2H2O (Geo)H4LiNO5
  1436 Dinitrogen pentoxideN2O5
  1437 SER-SERC6H12N2O5
  1438 THR-THRC8H16N2O5
  1439 Li(+)(H2O)5.OHH11LiO6


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
LiHCO3.2H2O
 <> <Li-C> GR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.15395340 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.78112400 +1   97.4701941 +1    0.0000000 +0     1     2     0
  O     1.23519178 +1   88.0267354 +1 -178.2684954 +1     3     1     2
  O     1.27439710 +1   39.5254613 +1  178.8657278 +1     3     1     4
  O     2.07421478 +1  179.9973190 +1 -129.5352042 +1     1     2     3
  H     0.98294008 +1   96.0940165 +1  -17.1941832 +1     2     1     3
  H     0.95180072 +1  124.0151742 +1  113.9311386 +1     2     1     7
  O     1.37992524 +1  154.9080189 +1    2.7915803 +1     3     1     5
  H     0.94402085 +1  135.8502955 +1 -109.5837402 +1     6     1     2
  H     1.01377604 +1  102.1387546 +1 -129.8960391 +1     6     1    10
  H     0.99000276 +1  111.5269465 +1   -1.6081507 +1     9     3     1