Accuracy

thr-thr   1436 THR-THR

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    #  Species Formula
  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-SERC6H12N2O5
  1436 THR-THR C8H16N2O5
  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
  1446 Triethyl 1,1,1-ethanetricarboxylateC11H18O6


ΔHf: -230.2 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
THR-THR
 HR=PW91D H=-230.2
  C     0.24714950 +1   0.14478843 +1   0.44506858 +1
  C     1.27721712 +1  -0.13882595 +1  -0.68658612 +1
  C    -0.14943602 +1   1.62395524 +1   0.41426717 +1
  C     2.65182946 +1   0.41824628 +1  -0.35958150 +1
  N    -0.98671066 +1  -0.65255086 +1   0.30166378 +1
  O     1.30831234 +1  -1.53946623 +1  -0.86214139 +1
  O     0.27311279 +1   2.41206099 +1  -0.40741556 +1
  H    -1.39979598 +1  -0.52454711 +1  -0.61341127 +1
  H     0.70325036 +1  -0.09647543 +1   1.44106936 +1
  H     2.62621129 +1   1.51992088 +1  -0.32205639 +1
  H     0.90214173 +1   0.22427064 +1  -1.67269411 +1
  H     3.38166468 +1   0.14528470 +1  -1.13389724 +1
  H     3.03670437 +1   0.06263076 +1   0.60094986 +1
  H     1.92321326 +1  -1.97098243 +1  -0.23949569 +1
  C    -1.48015271 +1   3.39880753 +1   1.45724788 +1
  C    -2.59780712 +1   3.63783247 +1   0.39821364 +1
  C    -1.96784826 +1   3.70275240 +1   2.87578903 +1
  C    -3.90738582 +1   2.94409821 +1   0.72960726 +1
  N    -1.01261577 +1   2.02066289 +1   1.40850785 +1
  O    -2.76164383 +1   5.05305291 +1   0.40925397 +1
  O    -1.89527732 +1   2.94592668 +1   3.80476901 +1
  H    -1.44128670 +1   1.35499481 +1   2.04597874 +1
  H    -0.62086301 +1   4.09726984 +1   1.21194096 +1
  H    -3.75961990 +1   1.86330853 +1   0.87577559 +1
  H    -2.21435939 +1   3.36341282 +1  -0.61450284 +1
  H    -4.64651620 +1   3.05485486 +1  -0.07223852 +1
  H    -4.36278666 +1   3.33419791 +1   1.65077064 +1
  H    -3.56300399 +1   5.32376638 +1  -0.07830000 +1
  H    -0.78388434 +1  -1.64068276 +1   0.40032977 +1
  O    -2.49127445 +1   4.93322920 +1   3.05894139 +1
  H    -2.65658172 +1   5.41389247 +1   2.19477147 +1