PM7 Accuracy

2ME_B3P r   1028 2ME_B3P (Torsion angle) (Geo)

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    #  Species Formula
  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
  1037 Li(+)(H2O)2 (Geo)H4LiO2
  1038 Lithium peroxideLi2O2


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
2ME_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     1.40932156  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.38091082  1  107.7970138  1    0.0000000  0     2     1     0
  C     1.52229209  1  104.9711940  1   48.3637080  1     3     2     1
  C     1.41539227  1  119.3104359  1  164.0522352  1     2     1     3
  C     4.25967853  1  120.5110535  1 -159.9786913  1     1     2     3
  C     2.47796300  1   89.5093418  1    3.9949831  1     6     1     2
  H     2.13236133  1  146.4507566  1   -0.9909368  1     1     2     6
  H     2.13318951  1  146.7325921  1   -3.8151120  1     5     2     1
  C     1.49125312  1  119.9282009  1 -177.5194535  1     5     2     9
  C     1.49042871  1  122.2301834  1 -178.7828803  1     1     2     8
  C     1.53341985  1   93.3249430  1  104.8351832  1     6     1     7
  C     1.53446490  1  114.8170641  1 -104.4757480  1     7     6     1
  H     1.11517842  1   65.9360950  1  111.0644487  1     6     1    12
  H     1.11445040  1  156.2261936  1   73.1029503  1     6     1    14
  H     1.11439064  1  129.7210004  1  152.2891230  1     7     6    13
  H     1.11326307  1   78.5643281  1  100.8462388  1     7     6    16
  N     1.27139539  1   28.3293673  1  176.5215333  1     3     2     4
  H     1.09482428  1  111.7837072  1 -119.6296241  1    12     6     1
  H     1.09938628  1  111.3130235  1  119.5734702  1    12     6    19
  H     1.09469110  1  111.1550484  1  119.9296517  1    12     6    20
  H     1.09592511  1  111.2779833  1  -26.5259117  1    13     7     6
  H     1.09793011  1  111.2213101  1  118.7626050  1    13     7    22
  H     1.09384218  1  111.2283848  1  120.5844545  1    13     7    23
  H     1.09971993  1  111.8022218  1  140.5938268  1    11     1     2
  H     1.09721813  1  113.5422550  1 -120.6635869  1    11     1    25
  H     1.10607359  1  110.3271862  1 -120.5311803  1    11     1    26
  H     1.10338865  1  111.1007355  1  -47.4821835  1    10     5     2
  H     1.09646881  1  112.9409057  1 -120.7504443  1    10     5    28
  H     1.10134111  1  110.8522598  1 -120.7710735  1    10     5    29
  C     1.49799138  1  152.2332421  1    2.1600037  1     3     2    18
  N     1.42310875  1  104.4301898  1  178.9103694  1     4     3     2
  N     1.31304549  1  111.3854788  1 -178.9088993  1    31     3     2
  C     1.47188011  1  124.3955282  1 -179.3905232  1    31     3    33
  O     1.19766292  1  130.4660567  1 -178.0751330  1     4     3    32
  C     1.41464432  1  129.4789391  1  177.1564364  1    32     4     3
  H     1.10397054  1  111.0578629  1   62.5937393  1    34    31     3
  H     1.10174003  1  112.5726594  1  120.7739770  1    34    31    37
  H     1.10395485  1  111.0279983  1  120.9446916  1    34    31    38
  C     1.40269926  1  119.4064039  1    5.3480880  1    36    32     4
  C     1.40467160  1  120.2911624  1  179.7889773  1    36    32    40
  C     1.38952246  1  119.4627904  1 -179.9434920  1    41    36    32
  C     1.39185363  1  119.2321944  1 -179.9685360  1    40    36    32
  H     1.09046135  1  121.2622747  1 -179.7777077  1    40    36    43
  H     1.09024479  1  120.2015593  1  179.9426282  1    41    36    42
  C     1.39284077  1  120.7450865  1   -0.1484261  1    43    40    36
  H     1.08887763  1  119.5809639  1  179.9902425  1    42    41    36
  H     1.08944737  1  119.3352892  1 -179.9315511  1    43    40    46
  H     1.08625898  1  120.1705022  1  179.9950494  1    46    43    40
  C     2.17141176  1   69.1003452  1   -0.5374393  1     8     1     2
  C     1.08494823  1   34.5810836  1    0.8577549  1     9     5     2
  C     1.08531484  1   34.9415658  1   -0.3450538  1     8     1    50
  N     1.38292660  1   95.6043437  1 -178.1187013  1    50     8     1