Accuracy

xanthone   1198 Xanthone

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    #  Species Formula
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-oneC11H20O2
  1192 Ethyl nonanoateC11H22O2
  1193 1,1-DibutoxypropaneC11H24O2
  1194 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1195 Pentamethylbenzoic acidC12H16O2
  1196 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1197 Ethyl decanoateC12H24O2
  1198 Xanthone C13H8O2
  1199 Phenyl benzoateC13H10O2
  1200 9,10-AnthroquinoneC14H8O2
  1201 9,10-PhenanthroquinoneC14H8O2
  1202 Nitrogen dioxide, cationNO2
  1203 Nitrogen dioxideNO2
  1204 Nitrogen dioxide (Geo)NO2
  1205 Nitrous acid (cis) (Geo)HNO2
  1206 Nitrous acid (trans) (Geo)HNO2
  1207 Nitrous acid, cisHNO2
  1208 Nitrous acid, transHNO2


ΔHf: -23.5 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.
  
 PM7
Xanthone
 H=-23.5 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.47024849 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39470513 +1  120.1836098 +1    0.0000000 +0     2     1     0
  O     1.36863839 +1  123.7152957 +1   -0.0120101 +1     3     2     1
  C     1.36871219 +1  117.8175817 +1   -0.0048773 +1     4     3     2
  C     1.47000256 +1  114.3821641 +1    0.0232472 +1     1     2     3
  C     1.39960124 +1  121.1810673 +1  179.9869704 +1     6     1     2
  C     1.39955708 +1  121.1728019 +1 -179.9947656 +1     2     1     6
  C     1.39997436 +1  122.2669604 +1 -179.9904930 +1     3     2     1
  C     1.39996348 +1  114.0340168 +1 -179.9875028 +1     5     4     3
  C     1.38886792 +1  119.9913105 +1 -179.9788764 +1     8     2     1
  C     1.38817212 +1  117.9460771 +1    0.0147819 +1     9     3     2
  C     1.38888054 +1  120.0276495 +1  179.9968157 +1     7     6     1
  C     1.38813878 +1  117.9613031 +1  179.9980376 +1    10     5     4
  O     1.20993230 +1  122.7663198 +1 -179.9820854 +1     1     2     3
  H     1.09462286 +1  118.9003927 +1   -0.0029590 +1     7     6     1
  H     1.09455853 +1  118.9042487 +1    0.0088563 +1     8     2     1
  H     1.08697598 +1  120.2155942 +1 -179.9971624 +1     9     3     2
  H     1.08703301 +1  120.1938710 +1   -0.0012665 +1    10     5     4
  H     1.08786589 +1  120.0481933 +1 -179.9992987 +1    11     8     2
  H     1.09107763 +1  119.6391954 +1 -179.9977809 +1    12     9     3
  H     1.08782907 +1  120.0534365 +1 -179.9998474 +1    13     7     6
  H     1.09103550 +1  119.6488779 +1  179.9997051 +1    14    10     5