Accuracy

ser-ser   1435 SER-SER

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    #  Species Formula
  1425 MethyldinitramineCH3N3O4
  1426 LiHCO3.2H2OH5LiCO5
  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-SER C6H12N2O5
  1436 THR-THRC8H16N2O5
  1437 Li(+)(H2O)5.OHH11LiO6
  1438 Li(+)(H2O)5.OH (Geo)H11LiO6
  1439 Li(+)(H2O)6H12LiO6
  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


ΔHf: -211.6 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
SER-SER
 HR=PW91D H=-211.6
  C     0.01506573 +1   0.04447063 +1   0.29503232 +1
  C     1.54175099 +1   0.17639285 +1   0.26662995 +1
  C     1.91976891 +1   1.19734505 +1  -0.83011803 +1
  N     2.17292893 +1  -1.14082122 +1   0.06976156 +1
  O    -0.71012803 +1   0.95401565 +1  -0.05083981 +1
  O     3.32569372 +1   1.27183995 +1  -0.89220987 +1
  H     3.67952795 +1   1.84691460 +1  -0.18488718 +1
  H     1.63196261 +1   0.85255157 +1  -1.84119325 +1
  H     1.46949258 +1   2.18893654 +1  -0.64993436 +1
  H     1.85804585 +1   0.56647396 +1   1.27359769 +1
  H     3.16894698 +1  -1.09019251 +1   0.24485887 +1
  C    -2.20860428 +1  -1.35924275 +1   2.44194614 +1
  C    -1.92082405 +1  -1.31163008 +1   0.94874052 +1
  C    -2.42470446 +1  -2.61825206 +1   0.28065423 +1
  N    -0.49295521 +1  -1.15678040 +1   0.74156720 +1
  O    -1.44310103 +1  -1.35118974 +1   3.36339582 +1
  O    -3.82563004 +1  -2.61774134 +1   0.21555657 +1
  H    -4.21310902 +1  -2.39272112 +1   1.09131835 +1
  H    -2.11350362 +1  -2.66564715 +1  -0.78245327 +1
  H    -2.07967663 +1  -3.52291425 +1   0.81057141 +1
  H    -2.48384424 +1  -0.43407371 +1   0.49517355 +1
  H     0.12942301 +1  -1.86982833 +1   1.11257969 +1
  H     2.04644851 +1  -1.47430495 +1  -0.87681816 +1
  O    -3.55262280 +1  -1.44219349 +1   2.64615157 +1
  H    -3.81889685 +1  -1.47464194 +1   3.59797559 +1