Accuracy

2,3,4,6-tetramethylbenzoic acid   1188 2,3,4,6-Tetramethylbenzoic acid

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    #  Species Formula
  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
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acid C11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-oneC11H20O2
  1192 Ethyl nonanoateC11H22O2
  1193 1,1-DibutoxypropaneC11H24O2
  1194 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1195 Pentamethylbenzoic acidC12H16O2
  1196 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1197 Ethyl decanoateC12H24O2
  1198 XanthoneC13H8O2


ΔHf: -95.2 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.
  
 INT PM7
2,3,4,6-Tetramethylbenzoic acid
 H=-95.15 HR=NIST
  C     0.00000000 +1   0.00000000 +1   0.00000000 +1
  C     1.40187706 +1   0.00000000 +1   0.00000000 +1
  C     2.08649985 +1   1.22016680 +1   0.00000000 +1
  C     1.35345037 +1   2.41948404 +1  -0.00153271 +1
  C    -0.04064160 +1   2.40050019 +1  -0.00354242 +1
  C    -0.73073177 +1   1.18910242 +1  -0.00436634 +1
  C    -0.71771835 +1  -1.28563161 +1   0.01882149 +1
  O    -1.08942803 +1  -1.64794466 +1  -1.24064786 +1
  O    -0.98969885 +1  -1.99270037 +1   0.95366296 +1
  C     2.05496635 +1   3.73689664 +1  -0.00170569 +1
  C    -2.21996400 +1   1.16296938 +1  -0.01252639 +1
  C     3.57688792 +1   1.29293066 +1   0.00185119 +1
  C     2.09312789 +1  -1.32196984 +1  -0.00228418 +1
  H    -0.59557074 +1   3.33567050 +1  -0.00651436 +1
  H    -1.57541532 +1  -2.50768611 +1  -1.27416072 +1
  H     2.73011896 +1   3.83247357 +1  -0.86532580 +1
  H     2.66510243 +1   3.86346185 +1   0.90560163 +1
  H     1.36205091 +1   4.58801300 +1  -0.04264186 +1
  H    -2.61823513 +1   0.60807922 +1   0.85228098 +1
  H    -2.60104309 +1   0.66754959 +1  -0.92110633 +1
  H    -2.66515304 +1   2.16602078 +1   0.01817783 +1
  H     3.95090471 +1   1.80223389 +1  -0.89905723 +1
  H     4.06385457 +1   0.30887961 +1   0.03060200 +1
  H     3.94765687 +1   1.85096530 +1   0.87483656 +1
  H     1.82921220 +1  -1.90519663 +1  -0.89934573 +1
  H     1.80322893 +1  -1.92256697 +1   0.87705777 +1
  H     3.18831563 +1  -1.24940284 +1   0.01488825 +1