PM7 Accuracy

o-salicylic acid   1329 o-Salicylic acid

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    #  Species Formula
  1319 Methyl hydroxyacetateC3H6O3
  1320 GlycerolC3H8O3
  1321 Trimethoxyborane (Geo)H9BC3O3
  1322 TrimethoxyboraneH9BC3O3
  1323 Maleic anhydrideC4H2O3
  1324 Acetic anhydrideC4H6O3
  1325 TrimethoxymethaneC4H10O3
  1326 2,5,8-TrioxanonaneC6H14O3
  1327 TriethoxyboraneH15BC6O3
  1328 m-Salicylic acidC7H6O3
  1329 o-Salicylic acid C7H6O3
  1330 p-Salicylic acidC7H6O3
  1331 2,3-Butanediol, 2,3-dimethyl-, monoformateC7H14O3
  1332 Trimethoxymethyl benzeneC10H14O3
  1333 1-tert-Butoxy-3-propoxy-2-propanolC10H22O3
  1334 1-Butoxy-3-tert-butyl-2-propanolC11H24O3
  1335 Benzoic acid, anhydrideC14H10O3
  1336 Nitrate radicalNO3
  1337 Nitrate anionNO3
  1338 Nitric acid (Geo)HNO3
  1339 Nitric acidHNO3


DHf: -118.5 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.
I.P.: 9.8 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
o-Salicylic acid
 H=-118.5 HR=NIST I=9.8 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.38116597  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41099261  1  118.8105290  1    0.0000000  0     2     1     0
  C     1.40178932  1  121.0330007  1   -0.3309787  1     3     2     1
  C     1.40577038  1  120.8548872  1   -0.0295188  1     1     2     3
  C     1.38266684  1  120.0908466  1    0.3149623  1     5     1     2
  H     1.09178209  1  119.9042627  1 -179.9275392  1     1     2     3
  H     1.08745232  1  122.1061351  1  179.8956440  1     2     1     3
  H     1.08706840  1  119.5564935  1 -179.7210720  1     5     1     2
  O     1.33511495  1  114.6410732  1  179.4726046  1     3     2     1
  H     1.09480602  1  120.7118015  1  179.6834370  1     6     5     1
  C     1.45086276  1  122.9176259  1 -179.4234393  1     4     3     2
  O     1.20099877  1  130.3852401  1 -176.1282679  1    12     4     3
  O     1.37683994  1  110.6916188  1    3.9326012  1    12     4     3
  H     0.98493426  1  114.4322642  1 -177.1953961  1    14    12     4
  H     1.00165685  1  115.3209120  1 -178.3372200  1    10     3     2