Accuracy

threonine   1342 Threonine

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    #  Species Formula
  1332 Benzoic acid, anhydrideC14H10O3
  1333 Nitrate radicalNO3
  1334 Nitrate anionNO3
  1335 Nitric acid (Geo)HNO3
  1336 Nitric acidHNO3
  1337 Methyl nitrateCH3NO3
  1338 Oxamic acidC2H3NO3
  1339 Ethyl nitrateC2H5NO3
  1340 SerineC3H7NO3
  1341 2-NitrofuranC4H3NO3
  1342 Threonine C4H9NO3
  1343 m-NitrophenolC6H5NO3
  1344 o-NitrophenolC6H5NO3
  1345 p-NitrophenolC6H5NO3
  1346 TyrosineC9H11NO3
  1347 Dinitrogen trioxideN2O3
  1348 Dinitrogen trioxide (Geo)N2O3
  1349 Barbituric acidC4H4N2O3
  1350 AsparagineC4H8N2O3
  1351 GLY-GLYC4H8N2O3
  1352 GlutamineC5H10N2O3


ΔHf: -140.5 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.
  
 PM7
Threonine
 HR=PW91D H=-140.5
  H     0.14834505 +1  -0.20215664 +1   0.67719714 +1
  N     1.08491597 +1  -0.15013517 +1   0.30149625 +1
  C     1.53844264 +1   1.24541128 +1   0.21073672 +1
  C     3.05001156 +1   1.34935879 +1   0.11490156 +1
  O     3.66105976 +1   2.34270348 +1  -0.18903507 +1
  C     1.09562269 +1   2.15110701 +1   1.40205565 +1
  O     1.39200392 +1   1.36289275 +1   2.53951583 +1
  C    -0.39308511 +1   2.47370293 +1   1.35589178 +1
  H     1.69078748 +1  -0.69812070 +1   0.90191883 +1
  H     1.71060972 +1   3.08056307 +1   1.44295087 +1
  H     1.14349579 +1   1.82500804 +1   3.36291811 +1
  H    -0.68068202 +1   2.94071574 +1   0.40598103 +1
  H    -1.00526853 +1   1.57096155 +1   1.47921520 +1
  H    -0.68100468 +1   3.16734690 +1   2.15548301 +1
  H     1.10870653 +1   1.66661394 +1  -0.74529794 +1
  O     3.69526414 +1   0.20405308 +1   0.42324006 +1
  H     4.68287780 +1   0.29239237 +1   0.38262535 +1