PM7 Accuracy

1-naphthoic acid   1189 1-Naphthoic acid

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    #  Species Formula
  1179 2,4,6-Trimethylbenzoic acidC10H12O2
  1180 2-Isopropyl benzoic acidC10H12O2
  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 acid C11H8O2
  1190 Isonaphthoic acidC11H8O2
  1191 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1192 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1193 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1194 p-tert-Butyl benzoic acidC11H14O2
  1195 Oxacyclododecan-2-oneC11H20O2
  1196 Ethyl nonanoateC11H22O2
  1197 1,1-DibutoxypropaneC11H24O2
  1198 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1199 Pentamethylbenzoic acidC12H16O2


DHf: -53.3 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
1-Naphthoic acid
 H=-53.33 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.37105151  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41643658  1  120.6051665  1    0.0000000  0     2     1     0
  C     1.36993794  1  119.8802369  1   -0.0331423  1     3     2     1
  C     1.42258319  1  120.5050646  1    0.0040417  1     4     3     2
  C     1.41581133  1  119.8511960  1    0.0250888  1     5     4     3
  C     1.42825603  1  118.1984216  1  179.9799384  1     6     5     4
  C     1.37855601  1  120.5524419  1    0.0219405  1     7     6     5
  C     1.41322141  1  120.7452339  1   -0.0117849  1     8     7     6
  C     1.37075701  1  119.9262548  1   -0.0097044  1     9     8     7
  C     1.47073721  1  120.6289164  1 -179.9922326  1     7     6     8
  O     1.20546449  1  130.2196061  1   -0.1332546  1    11     7     6
  O     1.36562933  1  111.1557858  1  179.9989939  1    11     7    12
  H     1.09464878  1  119.5698494  1 -179.9822299  1     1     2     3
  H     1.08985501  1  120.4990376  1  179.9866691  1     2     1     3
  H     1.08831294  1  119.0775424  1 -179.9954410  1     3     2     4
  H     1.08861464  1  120.8161001  1 -179.9965359  1     4     3     5
  H     1.09545408  1  120.8229270  1 -179.9969740  1     8     7     9
  H     1.08868952  1  119.0271528  1 -179.9992926  1     9     8    10
  H     1.09058043  1  120.7511510  1 -179.9985647  1    10     9     8
  H     0.98933816  1  112.7700653  1 -179.9985848  1    13    11     7