Accuracy

1D88_B3P r   1023 1D88_B3P (Torsion angle) (Geo)

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    #  Species Formula
  1013 Nitrous oxideN2O
  1014 UreaCH4N2O
  1015 N-Methyl ureaC2H6N2O
  1016 Dimethyl furazanC4H6N2O
  1017 IsopropylureaC4H10N2O
  1018 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1019 (1-Methylpropyl) ureaC5H12N2O
  1020 N,N-diethylureaC5H12N2O
  1021 TetramethylureaC5H12N2O
  1022 CEB (Torsion angle) (Geo)C13H12N2O
  1023 1D88_B3P (Torsion angle) (Geo) C14H14N2O
  1024 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  1025 2ME_B3P (Torsion angle) (Geo)C22H26N4O
  1026 Oxygen, triplet state (Geo)O2
  1027 Oxygen (Singlet)O2
  1028 Oxygen (Triplet)O2
  1029 Hydrogen peroxide (Geo)H2O2
  1030 Hydrogen peroxideH2O2
  1031 LiOH.H2OH3LiO2
  1032 LiOH.H2O (Geo)H3LiO2
  1033 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     1.47494947 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.39329608 +1   99.3023309 +1    0.0000000 +0     2     1     0
  C     1.40230403 +1  104.2064653 +1   39.0751360 +1     3     2     1
  C     1.48006034 +1  116.5761214 +1  178.7037308 +1     2     1     3
  H     2.13971801 +1  146.8776606 +1 -171.1808059 +1     1     2     3
  H     2.13746062 +1  146.8070639 +1   -8.6051474 +1     5     2     1
  H     1.09261497 +1  116.4099643 +1 -178.1212093 +1     1     2     6
  H     1.09432560 +1  115.7191558 +1 -178.4859042 +1     5     2     7
  N     1.29009534 +1  127.7219235 +1  179.9384801 +1     2     1     5
  C     1.40614019 +1  134.4213861 +1 -162.5675344 +1     3     2     4
  C     1.38582662 +1  120.4638509 +1 -164.2292729 +1     4     3     2
  C     1.38370716 +1  120.3926084 +1  158.1645805 +1    11     3     2
  H     1.09071210 +1  119.9291216 +1 -178.1273093 +1     4     3    12
  H     1.09218448 +1  119.1588889 +1 -179.3181733 +1    11     3    13
  C     1.41151598 +1  120.7036146 +1   -0.1110495 +1    12     4     3
  H     1.08657300 +1  118.7566878 +1 -179.0764025 +1    12     4    16
  H     1.08647351 +1  118.7723091 +1 -179.1641847 +1    13    11     3
  N     1.40101556 +1  120.6147529 +1 -174.4579127 +1    16    12     4
  C     1.47216987 +1  117.1167229 +1 -162.9821384 +1    19    16    12
  C     1.47236584 +1  117.0550224 +1  138.5867842 +1    19    16    20
  H     1.10595690 +1  109.2328058 +1  -65.5821502 +1    20    19    16
  H     1.10287934 +1  110.2516931 +1 -116.6317780 +1    20    19    22
  H     1.10213501 +1  113.3409319 +1 -121.6461617 +1    20    19    23
  H     1.10594248 +1  109.2608804 +1   65.5246614 +1    21    19    16
  H     1.10282076 +1  110.2619195 +1  116.6627342 +1    21    19    25
  H     1.10209593 +1  113.3115815 +1  121.6659630 +1    21    19    26
  C     2.18526276 +1   69.3078079 +1    0.2494787 +1     6     1     2
  C     1.08973127 +1   31.4987821 +1    0.3262022 +1     6     1    28
  C     1.08954148 +1   31.6319584 +1    1.2446439 +1     7     5     2
  O     1.20888149 +1   94.8112168 +1  174.1166732 +1    28     6     1