PM7 Accuracy

4-amino-2(1h)-pyrimidinone   1027 4-Amino-2(1H)-pyrimidinone

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    #  Species Formula
  1017 UreaCH4N2O
  1018 N-Methyl ureaC2H6N2O
  1019 Dimethyl furazanC4H6N2O
  1020 IsopropylureaC4H10N2O
  1021 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1022 (1-Methylpropyl) ureaC5H12N2O
  1023 N,N-diethylureaC5H12N2O
  1024 TetramethylureaC5H12N2O
  1025 CEB (Torsion angle) (Geo)C13H12N2O
  1026 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1027 4-Amino-2(1H)-pyrimidinone C4H5N3O
  1028 2ME_B3P (Torsion angle) (Geo)C22H26N4O
  1029 Oxygen, triplet state (Geo)O2
  1030 Oxygen (Singlet)O2
  1031 Oxygen (Triplet)O2
  1032 Hydrogen peroxide (Geo)H2O2
  1033 Hydrogen peroxideH2O2
  1034 LiOH.H2OH3LiO2
  1035 LiOH.H2O (Geo)H3LiO2
  1036 Li(+)(H2O)2H4LiO2
  1037 Li(+)(H2O)2 (Geo)H4LiO2


DHf: -14.2 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
4-Amino-2(1H)-pyrimidinone
 H=-14.2 HR=NIST
  N     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.35033079  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39371894  1  122.9742137  1    0.0000000  0     2     1     0
  C     1.41906453  1  117.2476086  1    0.0189406  1     3     2     1
  N     1.36922792  1  121.1976623  1    0.0190651  1     4     3     2
  C     1.35825339  1  115.7813281  1   -0.0378429  1     5     4     3
  O     1.34071564  1  117.1961707  1  179.9702247  1     6     5     4
  N     1.36652344  1  122.8544746  1 -179.9917552  1     4     3     5
  H     1.09929360  1  115.0702749  1 -179.9863455  1     2     1     3
  H     1.07895299  1  121.3393058  1  179.9998010  1     3     2     4
  H     1.00691969  1  110.4874319  1    0.0004991  1     7     6     5
  H     1.00157270  1  120.2817068  1 -179.9937165  1     8     4     3
  H     0.99524272  1  121.2653269  1 -179.9985473  1     8     4    12