PM7 Accuracy

1,4-dioxan-2,5-dione   1380 1,4-Dioxan-2,5-dione

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    #  Species Formula
  1370 Li(+)(H2O)4 (Geo)H8LiO4
  1371 Li(I)(H2O)4(+) (BADTUV10) (Geo)H8LiO4
  1372 Li(I)(H2O)4(+) (BADTUV10)H8LiO4
  1373 B(OH)4, anion (Geo)H4BO4
  1374 TetrahydroxydiboraneH4B2O4
  1375 Oxalic acidC2H2O4
  1376 Formic acid, dimer (Geo)C2H4O4
  1377 Formic acid, dimerC2H4O4
  1378 DioxybismethanolC2H6O4
  1379 (C2H4)BO4H2, anion (Geo)H6BC2O4
  1380 1,4-Dioxan-2,5-dione C4H4O4
  1381 Dimethyl oxalateC4H6O4
  1382 1,3,5,7-TetroxaneC4H8O4
  1383 Dimethyl malonateC5H8O4
  1384 Ethylmalonic acidC5H8O4
  1385 Methylene diacetateC5H8O4
  1386 TetramethoxymethaneC5H12O4
  1387 1,1-DiacetoxyethaneC6H10O4
  1388 Dimethyl methylmalonateC6H10O4
  1389 2,2-DiacetoxypropaneC7H12O4
  1390 Diethyl malonateC7H12O4


DHf: -146.3 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
1,4-Dioxan-2,5-dione
 H=-146.3 HR=NIST
  C    -0.00471345  1  -0.00163024  1  -0.03243798  1
  O     1.35922146  1   0.03783921  1   0.08088907  1
  C     2.01862825  1   1.18923358  1  -0.40754452  1
  C     1.32744076  1   2.46947764  1  -0.02010573  1
  O    -0.03818548  1   2.43073017  1   0.07366288  1
  C    -0.69091152  1   1.27998793  1  -0.42593331  1
  O    -0.54299039  1  -1.04639013  1   0.19923479  1
  O     1.86256310  1   3.51329373  1   0.22240432  1
  H     2.13802853  1   1.10322561  1  -1.50603729  1
  H     3.02540066  1   1.11124163  1   0.06535001  1
  H    -1.70379523  1   1.35682812  1   0.03470004  1
  H    -0.79638920  1   1.36818454  1  -1.52590563  1