PM7 Accuracy

2-isopropyl benzoic acid   1180 2-Isopropyl benzoic acid

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    #  Species Formula
  1170 1,2-NaphthalenediolC10H8O2
  1171 1,3-NaphthalenediolC10H8O2
  1172 1,4-NaphthalenediolC10H8O2
  1173 2,3-NaphthalenediolC10H8O2
  1174 1-Phenyl-1,3-butanedioneC10H10O2
  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 acid C10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acidC10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1186 Cyclohexyl butanoateC10H18O2
  1187 Ethyl octanoateC10H20O2
  1188 1,10-DecanediolC10H22O2
  1189 1-Naphthoic acidC11H8O2
  1190 Isonaphthoic acidC11H8O2


DHf: -85.8 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-Isopropyl benzoic acid
 H=-85.85 HR=NIST
  C    -0.02268550  1   0.02695931  1   0.00902371  1
  C     1.36992126  1   0.05073029  1   0.15581455  1
  C     2.09660301  1   1.16726755  1  -0.23777074  1
  C     1.42970312  1   2.26439455  1  -0.78420663  1
  C     0.04855348  1   2.23856767  1  -0.93634428  1
  C    -0.69914241  1   1.11897185  1  -0.55002521  1
  C    -0.74317440  1  -1.16528933  1   0.47712621  1
  O    -1.84942728  1  -1.26273461  1   0.94543697  1
  O     0.02736653  1  -2.28234897  1   0.34362249  1
  C    -2.19639236  1   1.13146389  1  -0.71840952  1
  C    -2.61562619  1   1.74002112  1  -2.06211238  1
  C    -2.80650112  1   1.91146515  1   0.45419671  1
  H     1.88694649  1  -0.81407105  1   0.58044677  1
  H     3.17770725  1   1.18604532  1  -0.12047357  1
  H     1.99319711  1   3.14448871  1  -1.09272695  1
  H    -0.46153445  1   3.10309795  1  -1.35874263  1
  H    -0.42504006  1  -3.10398585  1   0.65716098  1
  H    -2.60025947  1   0.08432081  1  -0.68782300  1
  H    -2.06933263  1   1.28034167  1  -2.89341282  1
  H    -2.44010044  1   2.81985600  1  -2.10172190  1
  H    -3.68585693  1   1.58006208  1  -2.24156809  1
  H    -2.41595552  1   2.93181561  1   0.51439332  1
  H    -2.58932260  1   1.40956141  1   1.40760221  1
  H    -3.89596928  1   1.97266709  1   0.36088350  1