PM7 Accuracy

1,10-decanediol   1188 1,10-Decanediol

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    #  Species Formula
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  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-Decanediol C10H22O2
  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 acidC11H14O2
  1195 Oxacyclododecan-2-oneC11H20O2
  1196 Ethyl nonanoateC11H22O2
  1197 1,1-DibutoxypropaneC11H24O2
  1198 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2


DHf: -125.0 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
1,10-Decanediol
 H=-125.0 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42143330  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53097760  1  104.6106286  1    0.0000000  0     2     1     0
  C     1.53009248  1  110.5297829  1  179.9053286  1     3     2     1
  C     1.53435112  1  110.5107145  1  179.9996179  1     4     3     2
  C     1.53379857  1  110.6855849  1  179.9147206  1     5     4     3
  C     1.53391224  1  110.6790717  1  179.9916653  1     6     5     4
  C     1.53382452  1  110.6733755  1  179.9183219  1     7     6     5
  C     1.53430725  1  110.6935987  1  179.9832048  1     8     7     6
  C     1.53038500  1  110.4947607  1  179.9122662  1     9     8     7
  C     1.53060813  1  110.5423720  1  179.9645179  1    10     9     8
  O     1.42217241  1  104.4812714  1  179.8368453  1    11    10     9
  H     0.97441327  1  110.4390337  1 -179.9998386  1     1     2     3
  H     1.10383501  1  108.9706347  1 -120.0082693  1     2     1     3
  H     1.10386914  1  108.9658881  1 -119.9364944  1     2     1    14
  H     1.10734492  1  109.5017278  1  122.6315749  1     3     2     4
  H     1.10748041  1  109.4867231  1  114.7823089  1     3     2    16
  H     1.10643164  1  110.2132143  1 -121.7037322  1     4     3     5
  H     1.10650675  1  110.2091267  1 -116.6370133  1     4     3    18
  H     1.10610890  1  110.0141027  1  121.9004089  1     5     4     6
  H     1.10621788  1  110.0091914  1  116.2346277  1     5     4    20
  H     1.10593575  1  110.0490929  1 -121.8688090  1     6     5     7
  H     1.10602126  1  110.0428179  1 -116.3094488  1     6     5    22
  H     1.10589771  1  109.9997557  1  121.8923025  1     7     6     8
  H     1.10599455  1  109.9976420  1  116.2537096  1     7     6    24
  H     1.10614006  1  110.0441490  1 -121.8883646  1     8     7     9
  H     1.10623874  1  110.0360271  1 -116.2711132  1     8     7    26
  H     1.10634336  1  109.8718655  1  121.8906462  1     9     8    10
  H     1.10643328  1  109.8709403  1  116.2506585  1     9     8    28
  H     1.10731545  1  110.9463021  1 -121.7838964  1    10     9    11
  H     1.10750051  1  110.9368422  1 -116.5018725  1    10     9    30
  H     1.10374025  1  112.1174467  1  117.8060990  1    11    10    12
  H     1.10355874  1  112.1550840  1  124.3600553  1    11    10    32
  H     0.97436408  1  110.4615590  1  179.9429225  1    12    11    10