PM7 Accuracy

1-phenyl-1,3-butanedione   1174 1-Phenyl-1,3-butanedione

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    #  Species Formula
  1164 2-Ethylbenzoic acidC9H10O2
  1165 3,4-Dimethylbenzoic acidC9H10O2
  1166 3,5-Dimethylbenzoic acidC9H10O2
  1167 3-Ethylbenzoic acidC9H10O2
  1168 4-Ethylbenzoic acidC9H10O2
  1169 Methyl 4-methylbenzoateC9H10O2
  1170 1,2-NaphthalenediolC10H8O2
  1171 1,3-NaphthalenediolC10H8O2
  1172 1,4-NaphthalenediolC10H8O2
  1173 2,3-NaphthalenediolC10H8O2
  1174 1-Phenyl-1,3-butanedione C10H10O2
  1175 2,3,4-Trimethylbenzoic acidC10H12O2
  1176 2,3,5-Trimethylbenzoic acidC10H12O2
  1177 2,3,6-Trimethylbenzoic acidC10H12O2
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  1179 2,4,6-Trimethylbenzoic acidC10H12O2
  1180 2-Isopropyl benzoic acidC10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acidC10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2


DHf: -58.3 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
1-Phenyl-1,3-butanedione
 H=-58.34 HR=NIST
  O     1.28692443  1   1.02852499  1   1.01254949  1
  C     1.51822165  1   0.36446008  1   0.03515105  1
  C     1.51287527  1   0.93258874  1  -1.34510870  1
  C     1.87806287  1  -1.10274963  1   0.19174110  1
  C     1.14008965  1  -2.00856046  1  -0.75422811  1
  C     1.58014657  1  -3.42579018  1  -0.80842483  1
  C     2.92744704  1  -3.77504587  1  -0.88993736  1
  C     3.28935766  1  -5.11951400  1  -0.94348407  1
  C     2.30678907  1  -6.10871611  1  -0.91296460  1
  C     0.95943630  1  -5.75715591  1  -0.84460575  1
  C     0.59401162  1  -4.41384078  1  -0.80088044  1
  H     2.39273591  1   0.63707883  1  -1.92727091  1
  H     0.62397679  1   0.58108590  1  -1.90292040  1
  H     1.46197736  1   2.03142935  1  -1.33064859  1
  H     2.97702064  1  -1.21549816  1   0.09395398  1
  O     0.19964960  1  -1.62736205  1  -1.40624657  1
  H     3.69987195  1  -3.00847113  1  -0.92322210  1
  H     4.33979247  1  -5.39814001  1  -1.01002230  1
  H     2.59359844  1  -7.15888248  1  -0.94589300  1
  H     0.19345611  1  -6.53096414  1  -0.82961101  1
  H    -0.45972903  1  -4.12846911  1  -0.76865771  1
  H     1.65653292  1  -1.42615591  1   1.23833146  1