PM7 Accuracy

1D88_B3P r   1026 1D88_B3P (Torsion angle) (Geo)

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    #  Species Formula
  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
  1036 Li(+)(H2O)2H4LiO2


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
1D88_B3P (Torsion angle)
 <> <><> <><><C-C-C-C> GR=B3LYP GWT=3
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.47575535  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.38911108  1   98.5062324  1    0.0000000  0     2     1     0
  C     1.40188103  1  104.9041767  1   39.0751360  1     3     2     1
  C     1.47932881  1  116.7202885  1  179.0324651  1     2     1     3
  H     2.13915210  1  146.8699262  1 -172.1145889  1     1     2     3
  H     2.13755445  1  146.7395574  1   -8.1307558  1     5     2     1
  H     1.09268013  1  116.2982123  1 -178.6448545  1     1     2     6
  H     1.09427023  1  115.7583081  1 -178.4610699  1     5     2     7
  N     1.28963259  1  127.2038488  1  179.1734274  1     2     1     5
  C     1.40498421  1  133.2904475  1 -161.7149953  1     3     2     4
  C     1.38616481  1  120.3709288  1 -163.4516374  1     4     3     2
  C     1.38420693  1  120.2612778  1  157.4141252  1    11     3     2
  H     1.09053956  1  119.8600039  1 -178.5246692  1     4     3    12
  H     1.09173474  1  119.2630840  1 -179.4682558  1    11     3    13
  C     1.41133572  1  120.6979123  1   -0.0299714  1    12     4     3
  H     1.08665918  1  118.7123605  1 -179.2144726  1    12     4    16
  H     1.08660795  1  118.6840584  1 -179.1551121  1    13    11     3
  N     1.40156695  1  120.6129963  1 -174.3931951  1    16    12     4
  C     1.47206464  1  117.1015312  1 -163.0381828  1    19    16    12
  C     1.47218526  1  117.0428968  1  138.5543562  1    19    16    20
  H     1.10595507  1  109.2473398  1  -65.7234465  1    20    19    16
  H     1.10280432  1  110.2717034  1 -116.5630559  1    20    19    22
  H     1.10211375  1  113.3285672  1 -121.7268031  1    20    19    23
  H     1.10596429  1  109.2966958  1   65.4043298  1    21    19    16
  H     1.10278254  1  110.2571254  1  116.5546727  1    21    19    25
  H     1.10203776  1  113.3149472  1  121.7825822  1    21    19    26
  C     2.18639639  1   69.2940775  1    0.3004717  1     6     1     2
  C     1.08987741  1   31.5198817  1    0.1493394  1     6     1    28
  C     1.08971077  1   31.6372722  1    1.3667299  1     7     5     2
  O     1.20886183  1   94.8338841  1  174.2982861  1    28     6     1