Accuracy

lihco3.2h2o   1426 LiHCO3.2H2O

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1416 DinitromethaneCH2N2O4
  1417 m-DinitrobenzeneC6H4N2O4
  1418 o-DinitrobenzeneC6H4N2O4
  1419 p-DinitrobenzeneC6H4N2O4
  1420 2,4-DinitrotolueneC7H6N2O4
  1421 DinitrophenylmethaneC7H6N2O4
  1422 N,N'-Bis(m-methoxyphenyl) terephthalamideC22H20N2O4
  1423 N,N'-Bis(o-methoxyphenyl) terephthalamideC22H20N2O4
  1424 N,N'-Bis(p-methoxyphenyl) terephthalamideC22H20N2O4
  1425 MethyldinitramineCH3N3O4
  1426 LiHCO3.2H2O H5LiCO5
  1427 LiHCO3.2H2O (Geo)H5LiCO5
  1428 Tartronic acidC3H4O5
  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


ΔHf: -306.8 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.
  
 PM7
LiHCO3.2H2O
 H=-306.8 HR=PW91D
 Li     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.32115324 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.73502424 +1  101.0791042 +1    0.0000000 +0     1     2     0
  O     1.23546433 +1   92.4410292 +1 -176.8287462 +1     3     1     2
  O     1.26048745 +1   35.0213519 +1  179.0638592 +1     3     1     4
  O     2.15528704 +1  177.5589113 +1 -123.6097637 +1     1     2     3
  H     0.97255790 +1   93.1491261 +1   -4.8460117 +1     2     1     3
  H     0.95242789 +1  153.3155479 +1  135.9497070 +1     2     1     7
  O     1.37200704 +1  150.6601993 +1    1.9516807 +1     3     1     5
  H     0.94455624 +1  161.1893380 +1  146.9999036 +1     6     1     5
  H     1.01638599 +1   90.2338697 +1 -148.7550869 +1     6     1    10
  H     0.98532065 +1  111.1862720 +1   -1.5126024 +1     9     3     1