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Results from an EMSL Arrows Calculation

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The id(s) for emsiles = Oc1n[nH]c(=O)[nH]1 theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 76331 
Use id=% instead of esmiles to print other entries.

mformula     = C2H3N3O2
iupac        = 1,2,4-triazolidine-3,5-dione
PubChem      = 72916
PubChem LCSS = 72916
cas          = 3232-84-6
kegg         = D92762
synonyms     = Urazole; 1,2,4-Triazolidine-3,5-dione; 3232-84-6; Urazol; Urazole bicarbamide; Bicarbamimide; s-Triazole-2,5-diol; s-Triazole-3,5-diol; 3,5-Dihydroxy-1,2,4-triazole; UNII-U4VGB8C36D; NSC 1892; NSC 15394; U4VGB8C36D; 1H-1,2,4-Triazole-3,5(2H,4H)-dione; NSC1892; 1,4-Triazolidine-3,5-dione; 1H-1,4-Triazole-3,5(2H,4H)-dione; 1,2,4-Triazole-3,5-diol; EINECS 221-776-9; Bicarbamimide (VAN); Urazole, 97%; AI3-61104; SCHEMBL130780; CHEMBL1996517; DTXSID5062920; Tetrahydro-1,2,4-triazole-dione; 4h-1,2,4-triazole-3,5-diol; NSC-1892; NSC15394; ZINC6090867; MFCD00005225; NSC-15394; AKOS015913604; AS-59390; NCI60_001576; CS-0120009; U0045; D92762; 5-hydroxy-1,2-dihydro-3h-1,2,4-triazol-3-one; 5-hydroxy-2,4-dihydro-3h-1,2,4-triazol-3-one; J-640166; J-800168; Q27290691

Search Links to Other Online Resources (may not be available):
 - Google Structure Search
 - EPA CompTox Database
 - Chemical Entities of Biological Interest (ChEBI)
 - NIH ChemIDplus - A TOXNET DATABASE
 - The Human Metabolome Database (HMDB)
 - OECD eChemPortal
 - Google Scholar



+==================================================+
||              Molecular Calculation             ||
+==================================================+

Id     = 76331

NWOutput = Link to NWChem Output (download)

Datafiles:
lumo-restricted.cube-532315-2022-10-24-13:37:3 (download)
homo-restricted.cube-532315-2022-10-24-13:37:3 (download)
cosmo.xyz-532315-2022-10-24-13:37:3 (download)
mo_orbital_nwchemarrows-2025-2-10-20-1-187420.out-750024-2025-2-10-20:38:13 (download)

image_resset: api/image_reset/76331

Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 5377.100000 seconds (0 days 1 hours 29 minutes 37 seconds)


+----------------+
| Energetic Data |
+----------------+

Id       = 76331 
iupac    = 1,2,4-triazolidine-3,5-dione
mformula = C2H3N3O2
inchi    = InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
inchikey = UDATXMIGEVPXTR-UHFFFAOYSA-N
esmiles  = Oc1n[nH]c(=O)[nH]1 theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory           = dft
xc               = m06-2x
basis            = 6-311++G(2d,2p)
charge,mult      = 0 1
energy           =    -392.709156 Hartrees
enthalpy correct.=       0.076310 Hartrees
entropy          =         76.217 cal/mol-K
solvation energy =        -14.691 kcal/mol  solvation_type = COSMO
Sitkoff cavity dispersion          =          2.039 kcal/mol
Honig cavity dispersion            =          5.894 kcal/mol
ASA solvent accesible surface area =        235.769 Angstrom2
ASA solvent accesible volume       =        222.328 Angstrom3



+-----------------+
| Structural Data |
+-----------------+

JSmol: an open-source HTML5 viewer for chemical structures in 3D


  Number of Atoms = 10
 
  Units are Angstrom for bonds and degrees for angles

      Type          I     J     K     L     M      Value
      ----------- ----- ----- ----- ----- ----- ----------
    1 Stretch        C1    O2                      1.33258
    2 Stretch        C1    N3                      1.36179
    3 Stretch        C1    N7                      1.28276
    4 Stretch        O2    H8                      0.96387
    5 Stretch        N3    C4                      1.40325
    6 Stretch        N3    H9                      1.00446
    7 Stretch        C4    O5                      1.20637
    8 Stretch        C4    N6                      1.36613
    9 Stretch        N6    N7                      1.38729
   10 Stretch        N6   H10                      1.00266
   11 Bend           O2    C1    N3              119.86927
   12 Bend           O2    C1    N7              126.63610
   13 Bend           N3    C1    N7              113.49455
   14 Bend           C1    O2    H8              107.93458
   15 Bend           C1    N3    C4              107.82959
   16 Bend           C1    N3    H9              127.35446
   17 Bend           C4    N3    H9              124.81247
   18 Bend           N3    C4    O5              128.10176
   19 Bend           N3    C4    N6              101.52356
   20 Bend           O5    C4    N6              130.37451
   21 Bend           C4    N6    N7              113.93227
   22 Bend           C4    N6   H10              125.40439
   23 Bend           N7    N6   H10              120.50875
   24 Bend           C1    N7    N6              103.20861
   25 Dihedral       C1    N3    C4    O5        179.29644
   26 Dihedral       C1    N3    C4    N6         -0.83872
   27 Dihedral       C1    N7    N6    C4         -0.94532
   28 Dihedral       C1    N7    N6   H10       -176.66446
   29 Dihedral       O2    C1    N3    C4       -179.76741
   30 Dihedral       O2    C1    N3    H9         -0.42532
   31 Dihedral       O2    C1    N7    N6       -179.55410
   32 Dihedral       N3    C1    O2    H8       -179.85809
   33 Dihedral       N3    C1    N7    N6          0.33904
   34 Dihedral       N3    C4    N6    N7          1.11027
   35 Dihedral       N3    C4    N6   H10        176.58486
   36 Dihedral       C4    N3    C1    N7          0.33147
   37 Dihedral       O5    C4    N3    H9         -0.06659
   38 Dihedral       O5    C4    N6    N7       -179.02934
   39 Dihedral       O5    C4    N6   H10         -3.55476
   40 Dihedral       N6    C4    N3    H9        179.79825
   41 Dihedral       N7    C1    O2    H8          0.02890
   42 Dihedral       N7    C1    N3    H9        179.67356

 
+-----------------+
| Eigenvalue Data |
+-----------------+

Id       = 76331
iupac    = 1,2,4-triazolidine-3,5-dione
mformula = C2H3N3O2
InChI    = InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
smiles   = Oc1n[nH]c(=O)[nH]1
esmiles  = Oc1n[nH]c(=O)[nH]1 theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory   = dft
xc       = m06-2x
basis    = 6-311++G(2d,2p)
charge   = 0
mult     = 1
solvation_type = COSMO

twirl webpage  = TwirlMol Link
image webpage  = GIF Image Link

          Eigevalue Spectra
                ----  ----   65.63 eV                                      
                                                                           
                ----------                                                 
                --- -- ---                                                 
                ----  ----                                                 
                -- -- -- -                                                 
                ----  ----                                                 
                ----------                                                 
                ----  ----                                                 
                ----  ----                                                 
                ----------                                                 
                - - - - --                                                 
                ----  ----                                                 
                -- -- -- -                                                 
                --- -- ---                                                 
                ----------                                                 
                - - - - --                                                 
                --- -- ---                                                 
                - - - - --                                                 
                --- -- ---                                                 
                --- -- ---                                                 
                6  - - - -                                                 
                -- -- -- -                                                 
                - - - - --                                                 
                - - - - --                                                 
                -- -- -- -                                                 
                ----------                                                 
                -- -- -- -                                                 
                8  - - - -                                                 
                7  - - - -                                                 
                9  - - - -                                                 
                7  - - - -                                                 
                - - - - -- LUMO=  -0.02 eV                                 
                                                                           
                                                                           
                                                                           
HOMO=  -8.06 eV ++++++++++                                                 
                ++++  ++++                                                 
                ++++  ++++                                                 
                ++++  ++++                                                 
                +++ ++ +++                                                 
                ++++  ++++                                                 
                ++++++++++                                                 
                ++++++++++                                                 
                                                                           
                ++++++++++                                                 
                ++++++++++                                                 
                                                                           
                ++++  ++++                                                 
      -34.11 eV ++++++++++                                                 



spin            eig      occ
----------------------------
restricted   -34.11     2.00
restricted   -33.00     2.00
restricted   -31.53     2.00
restricted   -28.45     2.00
restricted   -25.60     2.00
restricted   -20.97     2.00
restricted   -20.44     2.00
restricted   -17.99     2.00
restricted   -17.12     2.00
restricted   -16.24     2.00
restricted   -16.15     2.00
restricted   -15.06     2.00
restricted   -13.95     2.00
restricted   -13.82     2.00
restricted   -11.89     2.00
restricted   -11.74     2.00
restricted   -10.68     2.00
restricted   -10.19     2.00
restricted    -8.06     2.00
restricted    -0.02     0.00
restricted     0.43     0.00
restricted     0.60     0.00
restricted     1.11     0.00
restricted     1.35     0.00
restricted     1.51     0.00
restricted     1.71     0.00
restricted     1.85     0.00
restricted     2.21     0.00
restricted     2.33     0.00
restricted     2.65     0.00
restricted     2.91     0.00
restricted     3.58     0.00
restricted     3.76     0.00
restricted     4.01     0.00
restricted     4.14     0.00
restricted     4.27     0.00
restricted     4.80     0.00
restricted     5.13     0.00
restricted     5.45     0.00
restricted     5.48     0.00
restricted     5.63     0.00
restricted     6.24     0.00
restricted     6.31     0.00
restricted     6.64     0.00
restricted     6.84     0.00
restricted     6.89     0.00
restricted     7.22     0.00
restricted     7.74     0.00
restricted     8.08     0.00
restricted     8.22     0.00
restricted     8.25     0.00
restricted     8.52     0.00
restricted     8.73     0.00
restricted     9.00     0.00
restricted     9.51     0.00
restricted     9.88     0.00
restricted    10.34     0.00
restricted    10.68     0.00
restricted    10.73     0.00
restricted    13.13     0.00
restricted    13.76     0.00
restricted    14.34     0.00
restricted    14.68     0.00
restricted    15.35     0.00
restricted    16.20     0.00
restricted    16.30     0.00
restricted    16.73     0.00
restricted    17.18     0.00
restricted    17.26     0.00
restricted    17.98     0.00
restricted    18.09     0.00
restricted    19.11     0.00
restricted    19.64     0.00
restricted    19.78     0.00
restricted    20.00     0.00
restricted    20.17     0.00
restricted    21.09     0.00
restricted    21.14     0.00
restricted    22.49     0.00
restricted    22.72     0.00
restricted    22.81     0.00
restricted    23.11     0.00
restricted    23.39     0.00
restricted    23.71     0.00
restricted    24.09     0.00
restricted    25.14     0.00
restricted    25.92     0.00
restricted    26.03     0.00
restricted    26.48     0.00
restricted    27.74     0.00
restricted    28.00     0.00
restricted    28.67     0.00
restricted    29.07     0.00
restricted    29.70     0.00
restricted    29.94     0.00
restricted    30.28     0.00
restricted    31.52     0.00
restricted    31.88     0.00
restricted    32.65     0.00
restricted    32.82     0.00
restricted    33.07     0.00
restricted    33.71     0.00
restricted    34.06     0.00
restricted    35.60     0.00
restricted    36.31     0.00
restricted    37.36     0.00
restricted    37.58     0.00
restricted    38.89     0.00
restricted    39.12     0.00
restricted    39.29     0.00
restricted    39.92     0.00
restricted    41.09     0.00
restricted    41.86     0.00
restricted    42.42     0.00
restricted    42.73     0.00
restricted    43.10     0.00
restricted    43.29     0.00
restricted    43.76     0.00
restricted    44.91     0.00
restricted    46.65     0.00
restricted    47.16     0.00
restricted    49.74     0.00
restricted    50.26     0.00
restricted    51.37     0.00
restricted    52.90     0.00
restricted    53.43     0.00
restricted    54.77     0.00
restricted    54.96     0.00
restricted    55.73     0.00
restricted    55.88     0.00
restricted    57.65     0.00
restricted    58.40     0.00
restricted    59.23     0.00
restricted    60.07     0.00
restricted    60.16     0.00
restricted    61.10     0.00
restricted    64.94     0.00
restricted    65.63     0.00

 
+----------------------------------------+
| Vibrational Density of States Analysis |
+----------------------------------------+

Total number of frequencies = 30
Total number of negative frequencies = 0
Number of lowest frequencies = 6 (frequency threshold = 500 )
Exact dos norm = 24.000

Generating vibrational DOS
Generating model vibrational DOS to have a proper norm
10.00 24.00 6.00 24.00


50.00 24.00 6.00 24.00


100.00 23.93 5.93 24.00


Generating IR Spectra
Writing vibrational density of states (DOS) to vdos.dat
Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat

Writing IR spectra to irdos.dat
Temperature= 298.15 

zero-point correction to energy                 =   43.654 kcal/mol (  0.069568)
vibrational contribution to enthalpy correction =   45.516 kcal/mol (  0.072535)
vibrational contribution to Entropy             =    9.728 cal/mol-k

hindered rotor enthalpy correction              =    0.000 kcal/mol (  0.000000)
hindered rotor entropy correction               =    0.000 cal/mol-k





DOS sigma = 10.000000
  -       vibrational DOS enthalpy correction =   0.072536 kcal/mol (  45.517 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.072534 kcal/mol (  45.516 kcal/mol)
  -       vibrational DOS Entropy             =   0.000016 (   9.738 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000016 (   9.736 cal/mol-k)

  - original      gas Energy       =  -392.709156 (-246428.714 kcal/mol)

  - original      gas Enthalpy     =  -392.632846 (-246380.829 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -392.632845 (-246380.828 kcal/mol, delta=   0.001)
  - model     DOS gas Enthalpy     =  -392.632846 (-246380.829 kcal/mol, delta=  -0.000)

  - original      gas Entropy      =     0.000121 (  76.217 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000121 (  76.227 cal/mol-k,delta=   0.010)
  - model     DOS gas Entropy      =     0.000121 (  76.225 cal/mol-k,delta=   0.008)

  - original       gas Free Energy =  -392.669059 (-246403.553 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -392.669062 (-246403.555 kcal/mol, delta=  -0.002)
  - model      DOS gas Free Energy =  -392.669063 (-246403.555 kcal/mol, delta=  -0.003)

  - original       sol Free Energy =  -392.692471 (-246418.244 kcal/mol)
  - unadjusted DOS sol Free Energy =  -392.692474 (-246418.246 kcal/mol)
  - model      DOS sol Free Energy =  -392.692475 (-246418.247 kcal/mol)

DOS sigma = 50.000000
  -       vibrational DOS enthalpy correction =   0.072565 kcal/mol (  45.535 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.072567 kcal/mol (  45.536 kcal/mol)
  -       vibrational DOS Entropy             =   0.000016 (  10.013 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000016 (  10.015 cal/mol-k)

  - original      gas Energy       =  -392.709156 (-246428.714 kcal/mol)

  - original      gas Enthalpy     =  -392.632846 (-246380.829 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -392.632815 (-246380.810 kcal/mol, delta=   0.019)
  - model     DOS gas Enthalpy     =  -392.632814 (-246380.809 kcal/mol, delta=   0.020)

  - original      gas Entropy      =     0.000121 (  76.217 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000122 (  76.502 cal/mol-k,delta=   0.285)
  - model     DOS gas Entropy      =     0.000122 (  76.504 cal/mol-k,delta=   0.287)

  - original       gas Free Energy =  -392.669059 (-246403.553 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -392.669164 (-246403.619 kcal/mol, delta=  -0.066)
  - model      DOS gas Free Energy =  -392.669163 (-246403.618 kcal/mol, delta=  -0.066)

  - original       sol Free Energy =  -392.692471 (-246418.244 kcal/mol)
  - unadjusted DOS sol Free Energy =  -392.692576 (-246418.310 kcal/mol)
  - model      DOS sol Free Energy =  -392.692575 (-246418.309 kcal/mol)

DOS sigma = 100.000000
  -       vibrational DOS enthalpy correction =   0.072599 kcal/mol (  45.557 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.072683 kcal/mol (  45.609 kcal/mol)
  -       vibrational DOS Entropy             =   0.000017 (  10.564 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000017 (  10.664 cal/mol-k)

  - original      gas Energy       =  -392.709156 (-246428.714 kcal/mol)

  - original      gas Enthalpy     =  -392.632846 (-246380.829 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     =  -392.632781 (-246380.788 kcal/mol, delta=   0.040)
  - model     DOS gas Enthalpy     =  -392.632698 (-246380.736 kcal/mol, delta=   0.093)

  - original      gas Entropy      =     0.000121 (  76.217 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000123 (  77.053 cal/mol-k,delta=   0.836)
  - model     DOS gas Entropy      =     0.000123 (  77.152 cal/mol-k,delta=   0.935)

  - original       gas Free Energy =  -392.669059 (-246403.553 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy =  -392.669392 (-246403.761 kcal/mol, delta=  -0.209)
  - model      DOS gas Free Energy =  -392.669355 (-246403.739 kcal/mol, delta=  -0.186)

  - original       sol Free Energy =  -392.692471 (-246418.244 kcal/mol)
  - unadjusted DOS sol Free Energy =  -392.692803 (-246418.453 kcal/mol)
  - model      DOS sol Free Energy =  -392.692767 (-246418.430 kcal/mol)



Normal Mode    Frequency (cm-1)     IR Intensity (arbitrary)
-----------    ----------------     ------------------------
          1              -0.000                        0.011
          2              -0.000                        0.003
          3              -0.000                        0.238
          4              -0.000                        0.138
          5               0.000                        0.067
          6               0.000                        0.072
          7             150.640                        2.818
          8             269.340                        1.287
          9             371.260                        0.661
         10             418.800                       10.694
         11             436.700                       17.695
         12             479.710                       14.273
         13             550.000                        4.671
         14             670.070                        0.770
         15             714.340                        0.101
         16             776.580                        1.076
         17             799.880                        1.391
         18            1007.530                        3.736
         19            1062.040                        3.689
         20            1130.400                        4.985
         21            1240.300                       10.963
         22            1294.900                        0.698
         23            1324.170                        6.726
         24            1413.250                        1.602
         25            1602.360                       20.062
         26            1742.940                       48.753
         27            1869.610                       92.130
         28            3681.600                       17.817
         29            3701.660                       18.618
         30            3843.130                       14.253


No Hindered Rotor Data


+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+

Reactions Containing INCHIKEY = UDATXMIGEVPXTR-UHFFFAOYSA-N

Reactionid    Erxn(gas)    Hrxn(gas)    Grxn(gas)   delta_Solv     Grxn(aq) ReactionType             Reaction
     20376      -50.945      -50.819      -53.859       26.386      -27.472 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1nc(O)[nH][nH]1 xc{pbe} + O=N[O-] xc{pbe}"
     20375      -83.281      -83.030      -86.294       21.993      -64.301 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1nc(O)[nH][nH]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
     14636      -53.894      -53.633      -56.633        0.000      -56.633 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} xc{pbe0} + [OH-] theory{pspw4} xc{pbe0} --> O=c1nc(O)[nH][nH]1 theory{pspw4} xc{pbe0} + O=N[O-] theory{pspw4} xc{pbe0}"
     14635      -47.215      -46.841      -49.452        0.000      -49.452 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 theory{pspw4} + [OH-] theory{pspw4} --> O=c1nc(O)[nH][nH]1 theory{pspw4} + O=N[O-] theory{pspw4}"
     14634      -61.391      -60.983      -63.716       26.525      -37.192 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe0} + [OH-] xc{pbe0} --> O=c1nc(O)[nH][nH]1 xc{pbe0} + O=N[O-] xc{pbe0}"
     14633      -83.281      -83.030      -86.295       27.843      -58.452 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{m06-2x} + [OH-] xc{m06-2x} --> O=c1nc(O)[nH][nH]1 xc{m06-2x} + O=N[O-] xc{m06-2x}"
     14623      -50.945      -50.818      -53.858       23.536      -30.322 AB + C --> AC + B        "O=c1nc(N(=O)=O)[nH][nH]1 xc{pbe} + [OH-] xc{pbe} --> O=c1nc(O)[nH][nH]1 xc{pbe} + O=N[O-] xc{pbe}"
        51      -56.165      -55.985      -59.134       23.113      -36.021 AB + C --> AC + B        "O=c1[nH]nc(N(=O)=O)[nH]1 + [OH-] --> O=c1[nH]nc(O)[nH]1 + O=N[O-]"


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Link to EMSL Arrows API
More information about EMSL Arrows

KEYWORDs - 
   reaction: :reaction
   chinese_room: :chinese_room
   molecule: :molecule
   nmr: :nmr
   predict: :predict
   submitesmiles: :submitesmiles
   nosubmitmissingesmiles
   resubmitmissingesmiles
   submitmachines: :submitmachines
   useallentries
   nomodelcorrect
   eigenvalues: :eigenvalues
   frequencies: :frequencies
   nwoutput: :nwoutput
   xyzfile: :xyzfile
   alleigs: :alleigs
   allfreqs: :allfreqs

   reactionenumerate:
      energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
      energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
      tablereactions:
         reaction: ... :reaction
         reaction: ... :reaction
         ...
      :tablereactions
      tablemethods:
         method: ... :method
         method: ... :method
         ...
      :tablemethods
   :reactionenumerate


   rotatebonds
   xyzinput:
      label:  :label
      xyzdata:
       ... xyz data ...
      :xyzdata
   :xyzinput


   submitHf: :submitHf
   nmrexp: :nmrexp

   findreplace: old text | new text :findreplace

   listnwjobs
   fetchnwjob: :fetchnwjob
   pushnwjob: :pushnwjob

   printcsv: :printcsv
   printeig: :printeig
   printfreq: :printfreq
   printxyz: :printxyz
   printjobinfo: :printjobinfo
   printnwout: :printnwout
   badids: :badids
   hup_string: 
   database:
   table:
   request_table:
   listallesmiles
   queuecheck                              
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.