Accuracy

2,4,5-trimethylbenzoic acid   1174 2,4,5-Trimethylbenzoic acid

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    #  Species Formula
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  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 acid C10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  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


ΔHf: -92.3 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
2,4,5-Trimethylbenzoic acid
 H=-92.30 HR=NIST
  C    -0.01923374 +1   0.00869947 +1  -0.06485174 +1
  C     1.37992581 +1   0.01889591 +1  -0.03179909 +1
  C     2.08315064 +1   1.21813801 +1   0.00427033 +1
  C     1.37264214 +1   2.43099313 +1   0.00285215 +1
  C    -0.02038156 +1   2.41863472 +1  -0.02531195 +1
  C    -0.73233463 +1   1.21571827 +1  -0.05737159 +1
  C    -0.73282852 +1  -1.26925059 +1  -0.10885454 +1
  O     0.12758266 +1  -2.32742215 +1  -0.16806921 +1
  O    -1.92050096 +1  -1.48273919 +1  -0.10044182 +1
  C     3.57311976 +1   1.20021242 +1   0.04444421 +1
  C    -2.21841687 +1   1.23974840 +1  -0.08294568 +1
  C     2.09897764 +1   3.73240842 +1   0.02737266 +1
  H     1.92461970 +1  -0.93021691 +1  -0.03490924 +1
  H    -0.56626998 +1   3.36023086 +1  -0.02280570 +1
  H    -0.33734177 +1  -3.19891915 +1  -0.19989997 +1
  H     4.00575948 +1   1.71766695 +1  -0.82450625 +1
  H     3.98277066 +1   0.18033197 +1   0.04469251 +1
  H     3.95665527 +1   1.69792241 +1   0.94771725 +1
  H    -2.63897377 +1   2.25189466 +1  -0.05853289 +1
  H    -2.64596663 +1   0.68251062 +1   0.76956210 +1
  H    -2.61464305 +1   0.73759796 +1  -0.98359926 +1
  H     1.42423759 +1   4.59827471 +1   0.05736043 +1
  H     2.73307162 +1   3.84932208 +1  -0.86526040 +1
  H     2.75880122 +1   3.80785355 +1   0.90469554 +1