Accuracy

3,4,5-trimethylbenzoic acid   1178 3,4,5-Trimethylbenzoic acid

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    #  Species Formula
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2
  1171 2,3,4-Trimethylbenzoic acidC10H12O2
  1172 2,3,5-Trimethylbenzoic acidC10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acid C10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2
  1183 Ethyl octanoateC10H20O2
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2


ΔHf: -93.2 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
3,4,5-Trimethylbenzoic acid
 H=-93.16 HR=NIST
  C    -0.00171483 +1   0.00251505 +1  -0.02656943 +1
  C     1.39001461 +1   0.00942232 +1   0.03329224 +1
  C     2.07926435 +1   1.22272980 +1   0.04996791 +1
  C     1.37196172 +1   2.43431181 +1   0.00885430 +1
  C    -0.03063933 +1   2.41805938 +1  -0.05067422 +1
  C    -0.71277743 +1   1.20235620 +1  -0.06774843 +1
  C    -0.76761350 +1  -1.24973547 +1  -0.05402395 +1
  O     0.04100810 +1  -2.34470919 +1   0.00262044 +1
  O    -1.96335767 +1  -1.39153978 +1  -0.11915666 +1
  C     2.11076442 +1   3.73027695 +1   0.00354157 +1
  C    -0.81837508 +1   3.68412343 +1  -0.09994996 +1
  C     3.57014056 +1   1.19994870 +1   0.11210829 +1
  H     1.94064468 +1  -0.93393479 +1   0.06496917 +1
  H    -1.80467276 +1   1.17919103 +1  -0.11623710 +1
  H    -0.46392514 +1  -3.19479947 +1  -0.01702566 +1
  H     2.38283850 +1   4.01533645 +1  -1.02493039 +1
  H     3.04121821 +1   3.68786045 +1   0.58649825 +1
  H     1.52450568 +1   4.55909668 +1   0.42356387 +1
  H    -0.66985259 +1   4.28438113 +1   0.81014299 +1
  H    -1.89970282 +1   3.50649533 +1  -0.18778523 +1
  H    -0.52784415 +1   4.30461404 +1  -0.96033634 +1
  H     4.01903075 +1   1.79922619 +1  -0.69347626 +1
  H     3.98271893 +1   0.18575151 +1   0.01837360 +1
  H     3.93466899 +1   1.60335707 +1   1.06891498 +1