PM7 Accuracy

CEB r   1025 CEB (Torsion angle) (Geo)

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    #  Species Formula
  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-diethylureaC5H12N2O
  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
  1034 LiOH.H2OH3LiO2
  1035 LiOH.H2O (Geo)H3LiO2


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
CEB (Torsion angle)
 <> <><> <><><C-C-C-C> GR=B3LYP GWT=20
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.40564487  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.38275569  1  138.1547213  1    0.0000000  0     2     1     0
  C     1.45262225  1  147.0242508  1   54.5098800  1     3     2     1
  C     1.40261911  1  121.5286995  1  178.8735632  1     4     3     2
  C     1.38382887  1  120.4731834  1  179.9891834  1     5     4     3
  N     1.29794696  1   29.6096448  1   -1.6178712  1     3     2     4
  C     1.38411092  1  120.2138595  1  161.0730015  1     1     2     3
  C     1.41044041  1  119.7729781  1    0.5883811  1     8     1     2
  C     1.40856920  1  120.0474451  1    0.0515375  1     9     8     1
  C     1.38653413  1  119.7295148  1   -0.5105252  1    10     9     8
  N     1.38936724  1  119.9090773  1 -177.0645362  1     9     8    10
  O     2.39891114  1   92.0714516  1  179.9486969  1     4     3     5
  H     1.04190486  1   85.1679499  1    0.7545639  1    13     4     3
  H     2.15909397  1  146.3766296  1   -0.1050949  1     6     5     4
  H     2.50399056  1   94.1190111  1    0.1399201  1    15     6     5
  H     1.09010641  1  119.4337399  1 -179.9203310  1     5     4     6
  H     1.08557358  1  120.3846815  1 -179.8901209  1     6     5    15
  H     1.09882888  1   95.3757970  1 -178.9620577  1     3     2     7
  H     1.09187812  1  119.3912517  1 -179.6524025  1     1     2     8
  H     1.08603586  1  120.1591114  1 -179.8555982  1     8     1     9
  H     1.08554441  1  120.1406627  1 -179.7321242  1    10     9    11
  H     1.08946689  1  119.6214708  1  179.3830588  1    11    10     9
  H     0.99704406  1  119.2714890  1  -15.7113834  1    12     9     8
  H     0.99697380  1  119.2658856  1 -151.9876267  1    12     9    24
  C     1.09066139  1   34.6755575  1   -0.0345141  1    15     6    16
  C     1.08613018  1   58.3695087  1   -0.0800052  1    16    15     6
  C     1.32439916  1   29.7038980  1  179.1860162  1    13     4    14