PM7 Accuracy

3-ethyl-2,4-pentanedione   1135 3-Ethyl-2,4-pentanedione

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    #  Species Formula
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-HeptanedioneC7H12O2
  1135 3-Ethyl-2,4-pentanedione C7H12O2
  1136 5-Methyl-2,4-hexanedioneC7H12O2
  1137 Butyl 2-propenoateC7H12O2
  1138 Ethyl (Z)-2-pentenoateC7H12O2
  1139 Ethyl (Z)-3-pentenoateC7H12O2
  1140 Ethyl 4-pentenoateC7H12O2
  1141 Ethyl trans-2-pentenoateC7H12O2
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  1144 Propyl (E)-2-butenoateC7H12O2
  1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2


DHf: -105.1 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
3-Ethyl-2,4-pentanedione
 H=-105.1 HR=NIST
  C     0.38203126  1   0.44756219  1   0.02023138  1
  C     1.59364837  1  -0.28668694  1  -0.45790761  1
  O     2.42484584  1   0.23129324  1  -1.15918096  1
  C     1.73760817  1  -1.72882148  1   0.00066092  1
  C     2.80078315  1  -1.77850890  1   1.09186439  1
  C     4.22398218  1  -1.54728474  1   0.70525087  1
  O     2.46892801  1  -1.99474504  1   2.23004043  1
  C     2.11608983  1  -2.62616850  1  -1.18466689  1
  C     0.92779273  1  -2.81715007  1  -2.12572337  1
  H    -0.53879151  1   0.01605429  1  -0.39478658  1
  H     0.29687901  1   0.41375413  1   1.11690930  1
  H     0.40850896  1   1.50729613  1  -0.27740134  1
  H     0.77298384  1  -2.09280719  1   0.43854104  1
  H     4.68825710  1  -2.47272234  1   0.33555998  1
  H     4.32454142  1  -0.79308157  1  -0.09287469  1
  H     4.82119756  1  -1.20954374  1   1.56623256  1
  H     2.96813879  1  -2.18096440  1  -1.74164768  1
  H     2.46757004  1  -3.61009317  1  -0.81728327  1
  H     0.57451660  1  -1.85907155  1  -2.52662464  1
  H     0.08344386  1  -3.30273594  1  -1.62379833  1
  H     1.20082548  1  -3.44160046  1  -2.98476992  1