Accuracy

2-isopropyl benzoic acid   1176 2-Isopropyl benzoic acid

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    #  Species Formula
  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 acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acid C10H12O2
  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
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2


ΔHf: -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