PM7 Accuracy

isoleucine   1250 Isoleucine

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    #  Species Formula
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  1248 Ethyl N,N-dimethylglycinateC6H13NO2
  1249 Hexanoic acid, 6-amino-C6H13NO2
  1250 Isoleucine C6H13NO2
  1251 LeucineC6H13NO2
  1252 Methyl N,N-dimethylalaninateC6H13NO2
  1253 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1254 m-Aminobenzoic acidC7H7NO2
  1255 o-Aminobenzoic acidC7H7NO2
  1256 p-Aminobenzoic acidC7H7NO2
  1257 p-NitrotolueneC7H7NO2
  1258 PhenylnitromethaneC7H7NO2
  1259 Salicylaldoxime (Geo)C7H7NO2
  1260 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2


DHf: -110.0 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
Isoleucine
 HR=PW91D H=-110.0
  H     0.08773461  1  -0.09296284  1  -0.00232357  1
  N     1.06443829  1   0.05605707  1  -0.20228455  1
  C     1.39103667  1   1.48589968  1  -0.29048352  1
  C     2.87471293  1   1.56458211  1  -0.58525118  1
  O     3.49276444  1   2.42126274  1  -1.15615120  1
  C     1.04904280  1   2.33460725  1   0.96715871  1
  C     1.49997212  1   3.78904944  1   0.74299778  1
  C     0.77312685  1   4.75649373  1   1.67432318  1
  C     1.68489255  1   1.75041189  1   2.22871113  1
  H     1.61773855  1  -0.43451290  1   0.48528787  1
  H    -0.06245878  1   2.31866191  1   1.08551219  1
  H     1.32765378  1   4.08794442  1  -0.31057050  1
  H     1.11285628  1   5.78656342  1   1.51024202  1
  H    -0.30996741  1   4.73824570  1   1.51221678  1
  H     0.95477032  1   4.51930399  1   2.72874967  1
  H     2.59573971  1   3.87451820  1   0.88690915  1
  H     1.53924524  1   2.41680250  1   3.08839509  1
  H     1.25097935  1   0.78193824  1   2.49743905  1
  H     2.76649515  1   1.60544810  1   2.11293227  1
  H     0.83195688  1   1.90591479  1  -1.17553787  1
  O     3.47914405  1   0.46342561  1  -0.07750898  1
  H     4.44731939  1   0.41347574  1  -0.27177453  1