PM7 Accuracy

n,n-diethylurea   1023 N,N-diethylurea

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    #  Species Formula
  1013 N,N-Dimethyl-1-adamantylcarboxamideC13H21NO
  1014 4-Isopropylbenzylidene t-butylamine N-oxideC14H21NO
  1015 Nitrous oxide (Geo)N2O
  1016 Nitrous oxideN2O
  1017 UreaCH4N2O
  1018 N-Methyl ureaC2H6N2O
  1019 Dimethyl furazanC4H6N2O
  1020 IsopropylureaC4H10N2O
  1021 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1022 (1-Methylpropyl) ureaC5H12N2O
  1023 N,N-diethylurea C5H12N2O
  1024 TetramethylureaC5H12N2O
  1025 CEB (Torsion angle) (Geo)C13H12N2O
  1026 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1027 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  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


DHf: -65.1 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
N,N-diethylurea
 H=-65.08 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  N     1.40469923  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.47035649  1  120.6640468  1    0.0000000  0     2     1     0
  C     1.47707504  1  114.5916750  1 -146.9612728  1     2     1     3
  N     1.39998741  1  118.1225111  1  -26.4965599  1     1     2     3
  H     0.99661210  1  121.2384536  1  -16.9205190  1     5     1     2
  H     1.00531746  1  116.2783935  1 -149.3563295  1     5     1     6
  O     1.21853510  1  122.1543845  1 -176.9996312  1     1     2     5
  H     1.11516242  1  107.9217038  1   67.1763934  1     3     2     1
  H     1.11531679  1  108.0907787  1  113.9740950  1     3     2     9
  C     1.53213453  1  114.8775139  1  122.8167659  1     3     2    10
  H     1.11172485  1  107.9146106  1 -163.3157043  1     4     2     1
  H     1.11975995  1  107.3352818  1  114.9730596  1     4     2    12
  C     1.53155739  1  114.4347492  1  121.3892061  1     4     2    13
  H     1.09591397  1  111.6993769  1  -63.0920322  1    11     3     2
  H     1.09798708  1  111.9596661  1  119.6504425  1    11     3    15
  H     1.09503549  1  111.0790735  1  120.2140164  1    11     3    16
  H     1.10036938  1  110.6214801  1  -55.5976233  1    14     4     2
  H     1.09296535  1  112.2339691  1  120.6626170  1    14     4    18
  H     1.09546098  1  110.9299426  1  120.7385578  1    14     4    19