PM7 Accuracy

p-tert-butyl benzoic acid   1194 p-tert-Butyl benzoic acid

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    #  Species Formula
  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
  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 acid C11H14O2
  1195 Oxacyclododecan-2-oneC11H20O2
  1196 Ethyl nonanoateC11H22O2
  1197 1,1-DibutoxypropaneC11H24O2
  1198 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1199 Pentamethylbenzoic acidC12H16O2
  1200 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1201 Ethyl decanoateC12H24O2
  1202 XanthoneC13H8O2
  1203 Phenyl benzoateC13H10O2
  1204 9,10-AnthroquinoneC14H8O2


DHf: -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.
  
 PM7
p-tert-Butyl benzoic acid
 H=-95.24 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39529741  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39133218  1  119.6919807  1    0.0000000  0     2     1     0
  C     1.39887116  1  120.8219665  1   -0.3028697  1     3     2     1
  C     1.39720868  1  120.1130359  1   -0.3723121  1     1     2     3
  C     1.38991668  1  119.7834907  1    0.3430707  1     5     1     2
  H     1.09368691  1  119.7528910  1 -179.9331717  1     5     1     6
  H     1.08880996  1  119.0071790  1 -179.4548953  1     6     5     1
  C     1.46633744  1  121.6900966  1 -179.8168066  1     1     2     5
  O     1.20579881  1  128.0864467  1  179.6426837  1     9     1     2
  O     1.36201708  1  112.0586458  1  179.9850631  1     9     1    10
  C     1.51820771  1  120.7313284  1  178.6278941  1     4     3     2
  C     1.53956010  1  106.9881971  1  -90.7976925  1    12     4     3
  H     1.09287473  1  120.1251255  1  179.9703355  1     2     1     3
  H     1.08867259  1  118.8332900  1  179.8349075  1     3     2     4
  C     1.53831105  1  111.3198326  1 -119.7876917  1    12     4    13
  C     1.53790118  1  111.6430957  1 -120.3593530  1    12     4    16
  H     0.98822730  1  113.1960199  1 -179.9828955  1    11     9     1
  H     1.09572856  1  111.3421857  1   59.8918478  1    13    12     4
  H     1.09570407  1  111.3713324  1 -119.8299305  1    13    12    19
  H     1.09480877  1  111.1755332  1 -120.1018182  1    13    12    20
  H     1.09582333  1  111.1724694  1  -54.1237068  1    16    12     4
  H     1.09483217  1  112.2529914  1  121.1433096  1    16    12    22
  H     1.09622501  1  111.0191691  1  119.2820327  1    16    12    23
  H     1.09578758  1  111.2085332  1   54.3229733  1    17    12     4
  H     1.09491805  1  112.2060231  1 -121.2343959  1    17    12    25
  H     1.09634619  1  110.9979511  1 -119.2139830  1    17    12    26