PM7 Accuracy

di-n-butyl sulfate   2189 Di-n-butyl sulfate

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    #  Species Formula
  2179 Li(I)O3N (FOBHEJ)H18LiC10NO3S
  2180 Sulfuric acid (Geo)H2O4S
  2181 Sulfuric acidH2O4S
  2182 Lithium sulfate anionLiO4S
  2183 Lithium sulfateLi2O4S
  2184 Dimethyl sulfateC2H6O4S
  2185 Dimethyl sulfate (Geo)C2H6O4S
  2186 (CH3O)3SOC3H9O4S
  2187 Diethyl sulfateC4H10O4S
  2188 Dipropyl sulfateC6H14O4S
  2189 Di-n-butyl sulfate C8H18O4S
  2190 Li(I)O4N (BARVOF) (Geo)H16LiC9NO4S
  2191 Li(I)O4N (BARVOF)H16LiC9NO4S
  2192 Li(I)O4N (BARVIZ) (Geo)H24LiC13NO4S
  2193 Li(I)O4N (BARVIZ)H24LiC13NO4S
  2194 LiHSO4.2H2O (corrected for PW91D error in H2SO4)H5LiO6S
  2195 LiHSO4.2H2O (Geo)H5LiO6S
  2196 Sulfur fluorideFS
  2197 SO2FO2FS
  2198 Fluorosulfonic acid (HOSO2F)HO3FS
  2199 Methyl fluorosulfate (Geo)CH3O3FS


DHf: -198.1 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
Di-n-butyl sulfate
 H=-198.1 HR=NIST
  C     0.04340827  1  -0.08128017  1   0.03897051  1
  S     2.45265967  1   0.93772504  1  -0.51227631  1
  C     2.28073966  1   3.55717595  1   0.03487350  1
  O     3.67540626  1   1.03458371  1   0.23193653  1
  O     2.34539083  1   0.23587203  1  -1.75827602  1
  C    -0.99773606  1   0.98343391  1   0.38609470  1
  C     1.00263514  1   4.18902399  1   0.59067815  1
  O     1.30833243  1   0.34864011  1   0.51351851  1
  O     1.87799801  1   2.45825969  1  -0.76824034  1
  C    -1.14285743  1   1.12133641  1   1.90654148  1
  C     0.13159352  1   4.73472779  1  -0.54704451  1
  C    -2.19785000  1   2.16402689  1   2.27096288  1
  C    -1.17724682  1   5.31598658  1  -0.01638289  1
  H    -0.11757431  1  -1.02198733  1   0.60558179  1
  H     0.06467669  1  -0.31131508  1  -1.04309983  1
  H     2.80651760  1   4.22904523  1  -0.67327987  1
  H     2.97691009  1   3.25589572  1   0.84019518  1
  H    -0.71270981  1   1.95918786  1  -0.05852588  1
  H    -1.96890762  1   0.72025132  1  -0.07210000  1
  H     1.26244534  1   4.99632696  1   1.29985358  1
  H     0.43421783  1   3.43872837  1   1.17680192  1
  H    -0.16250390  1   1.39101564  1   2.34988540  1
  H    -1.40972696  1   0.14482097  1   2.35361847  1
  H    -0.07715725  1   3.92519616  1  -1.27660402  1
  H     0.68661530  1   5.50657069  1  -1.11337298  1
  H    -2.32117193  1   2.24189532  1   3.35725134  1
  H    -3.17603907  1   1.90980638  1   1.84754040  1
  H    -1.92614991  1   3.15968236  1   1.90152720  1
  H    -1.75951447  1   5.77621241  1  -0.82355084  1
  H    -0.99967244  1   6.08768969  1   0.74093884  1
  H    -1.80572456  1   4.54224791  1   0.43978271  1