Accuracy

15-crown-5   1222 15-Crown-5

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    #  Species Formula
  1212 p-DinitrobenzeneC6H4N2O4
  1213 DinitrophenylmethaneC7H6N2O4
  1214 2,4-DinitrotolueneC7H6N2O4
  1215 N,N'-Bis(m-methoxyphenyl) terephthalamideC22H20N2O4
  1216 N,N'-Bis(o-methoxyphenyl) terephthalamideC22H20N2O4
  1217 N,N'-Bis(p-methoxyphenyl) terephthalamideC22H20N2O4
  1218 MethyldinitramineCH3N3O4
  1219 Tartronic acidC3H4O5
  1220 1,3,5,7,9-pentaoxecaneC5H10O5
  1221 3,5,7,9,11-Pentaoxa-tridecaneC8H18O5
  1222 15-Crown-5 C10H20O5
  1223 Dinitrogen pentoxideN2O5
  1224 Trimethyl methanetricarboxylateC7H10O6
  1225 Triethyl methanetricarboxylateC10H16O6
  1226 Triethyl 1,1,1-ethanetricarboxylateC11H18O6
  1227 Trinitromethane (Geo)HCN3O6
  1228 TrinitromethaneHCN3O6
  1229 1,1,1-TrinitroethaneC2H3N3O6
  1230 2,4,6-TrinitrotolueneC7H5N3O6
  1231 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1232 2,4,6-TrinitroanisoleC7H5N3O7


ΔHf: -191.1 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.
  

15-Crown-5
 H=-191.1 HR=NIST
  C    -0.00585994 +1   0.04645189 +1  -0.03538472 +1
  C     1.52821306 +1   0.04248057 +1  -0.09956706 +1
  O     2.00878933 +1   1.37939486 +1  -0.01007731 +1
  C     2.65702881 +1   1.74795325 +1   1.19712419 +1
  C     1.67105076 +1   1.93383795 +1   2.36487581 +1
  O     1.74817463 +1   3.29329473 +1   2.78328876 +1
  C     0.60729495 +1   4.10503047 +1   2.57787096 +1
  C     0.28322534 +1   4.30554877 +1   1.08548950 +1
  O    -1.12574120 +1   4.09376277 +1   0.98674856 +1
  C    -1.58000564 +1   3.47062310 +1  -0.21308909 +1
  C    -2.93702124 +1   2.84287991 +1   0.15119628 +1
  O    -2.79965328 +1   1.46776545 +1   0.46575948 +1
  C    -2.20011893 +1   1.18365196 +1   1.73553543 +1
  C    -1.71015135 +1  -0.26889607 +1   1.63093622 +1
  O    -0.33064293 +1  -0.33368046 +1   1.30660707 +1
  H    -0.44962413 +1  -0.69438086 +1  -0.72547697 +1
  H    -0.41675043 +1   1.05709243 +1  -0.25613591 +1
  H     1.87975532 +1  -0.27661126 +1  -1.10072367 +1
  H     1.96179113 +1  -0.61519365 +1   0.67828384 +1
  H     3.12350945 +1   2.71526993 +1   0.91088852 +1
  H     3.44769800 +1   1.01556714 +1   1.44090417 +1
  H     1.98483310 +1   1.37398672 +1   3.26540787 +1
  H     0.64289516 +1   1.62765698 +1   2.08136066 +1
  H     0.92753754 +1   5.04567977 +1   3.06634001 +1
  H    -0.26502819 +1   3.68208746 +1   3.11747840 +1
  H     0.85696779 +1   3.60134893 +1   0.44876609 +1
  H     0.46769497 +1   5.34053476 +1   0.74779543 +1
  H    -0.86155392 +1   2.69403190 +1  -0.55979482 +1
  H    -1.68242200 +1   4.25871780 +1  -0.98073352 +1
  H    -3.61242865 +1   2.80345160 +1  -0.72548394 +1
  H    -3.42194643 +1   3.39042920 +1   0.98354371 +1
  H    -2.98319045 +1   1.30108278 +1   2.50631672 +1
  H    -1.36103803 +1   1.88158439 +1   1.94415684 +1
  H    -2.30939769 +1  -0.84276042 +1   0.89579810 +1
  H    -1.72814065 +1  -0.77431722 +1   2.61611251 +1