PM7 Accuracy

serine   1343 Serine

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

   

    #  Species Formula
  1333 1-tert-Butoxy-3-propoxy-2-propanolC10H22O3
  1334 1-Butoxy-3-tert-butyl-2-propanolC11H24O3
  1335 Benzoic acid, anhydrideC14H10O3
  1336 Nitrate radicalNO3
  1337 Nitrate anionNO3
  1338 Nitric acid (Geo)HNO3
  1339 Nitric acidHNO3
  1340 Methyl nitrateCH3NO3
  1341 Oxamic acidC2H3NO3
  1342 Ethyl nitrateC2H5NO3
  1343 Serine C3H7NO3
  1344 2-NitrofuranC4H3NO3
  1345 ThreonineC4H9NO3
  1346 m-NitrophenolC6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acidC4H4N2O3
  1353 AsparagineC4H8N2O3


DHf: -133.5 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
Serine
 HR=PW91D H=-133.5
  H    -0.10503241  1   0.28664648  1  -0.01133703  1
  N     0.89880507  1   0.17055570  1  -0.01077470  1
  C     1.59357245  1   1.46124390  1  -0.11308511  1
  C     3.07351422  1   1.14690673  1  -0.17756573  1
  O     3.70017889  1   0.40870392  1   0.52988159  1
  C     1.29207832  1   2.31574515  1   1.14420197  1
  O     0.02928944  1   1.83768724  1   1.56004729  1
  H     1.15960248  1  -0.32816672  1   0.83203489  1
  H     1.29432577  1   3.39683936  1   0.95705024  1
  H    -0.68720863  1   2.45098378  1   1.30475357  1
  H     1.96565068  1   2.07823710  1   1.99055802  1
  H     1.25931047  1   1.98150402  1  -1.04877449  1
  O     3.66172001  1   1.85878152  1  -1.17087473  1
  H     4.62575542  1   1.66838921  1  -1.28234279  1