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Results from an EMSL Arrows Calculation

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The id(s) for emsiles = FC(C(C(C(F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79610 
Use id=% instead of esmiles to print other entries.

mformula     = C4F9H1
iupac        = 1,1,1,2,2,3,3,4,4-nonafluorobutane
PubChem      = 2775798
PubChem LCSS = 2775798
cas          = 375-17-7
synonyms     = 1,1,1,2,2,3,3,4,4-nonafluorobutane; 1H-NONAFLUOROBUTANE; 375-17-7; C4F9H; HFC-329p; SCHEMBL37506; CHEMBL504358; DTXSID20379700; MFCD00272355; AKOS016015310; 1,1,2,2,3,3,4,4,4-nonafluorobutane; NS00006544; 1,1,1,2,2,3,3,4,4-nonakis(fluoranyl)butane; A823717

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     = 79610

NWOutput = Link to NWChem Output (download)

Datafiles:
homo-restricted.cube-255397-2024-4-9-11:26:38 (download)
lumo-restricted.cube-255397-2024-4-9-11:26:38 (download)
dft-b3lyp-183438.cosmo.xyz-255397-2024-4-9-11:26:38 (download)
mo_orbital_nwchemarrows-2024-4-21-7-25-183992.out-396686-2024-4-21-7:38:10 (download)

image_resset: api/image_reset/79610

Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 708.100000 seconds (0 days 0 hours 11 minutes 48 seconds)


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

Id       = 79610 
iupac    = 1,1,1,2,2,3,3,4,4-nonafluorobutane
mformula = C4F9H1
inchi    = InChI=1S/C4HF9/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H
inchikey = ZQTIKDIHRRLSRV-UHFFFAOYSA-N
esmiles  = FC(C(C(C(F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory           = dft
xc               = b3lyp
basis            = 6-311++G(2d,2p)
charge,mult      = 0 1
energy           =   -1051.957452 Hartrees
enthalpy correct.=       0.074270 Hartrees
entropy          =        108.917 cal/mol-K
solvation energy =         -1.069 kcal/mol  solvation_type = COSMO
Sitkoff cavity dispersion          =          2.341 kcal/mol
Honig cavity dispersion            =          7.403 kcal/mol
ASA solvent accesible surface area =        296.136 Angstrom2
ASA solvent accesible volume       =        282.133 Angstrom3



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

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


  Number of Atoms = 14
 
  Units are Angstrom for bonds and degrees for angles

      Type          I     J     K     L     M      Value
      ----------- ----- ----- ----- ----- ----- ----------
    1 Stretch        F1    C2                      1.35310
    2 Stretch        C2    F3                      1.35336
    3 Stretch        C2    C4                      1.54502
    4 Stretch        C2   H14                      1.08808
    5 Stretch        C4    F5                      1.35575
    6 Stretch        C4    F6                      1.34817
    7 Stretch        C4    C7                      1.56096
    8 Stretch        C7    F8                      1.34890
    9 Stretch        C7    F9                      1.34689
   10 Stretch        C7   C10                      1.55407
   11 Stretch       C10   F11                      1.33358
   12 Stretch       C10   F12                      1.33014
   13 Stretch       C10   F13                      1.34400
   14 Bend           F1    C2    F3              108.63247
   15 Bend           F1    C2    C4              109.90586
   16 Bend           F1    C2   H14              109.63363
   17 Bend           F3    C2    C4              107.53678
   18 Bend           F3    C2   H14              108.99521
   19 Bend           C4    C2   H14              112.05298
   20 Bend           C2    C4    F5              107.18956
   21 Bend           C2    C4    F6              109.11583
   22 Bend           C2    C4    C7              117.29255
   23 Bend           F5    C4    F6              108.66301
   24 Bend           F5    C4    C7              107.91017
   25 Bend           F6    C4    C7              106.43150
   26 Bend           C4    C7    F8              107.37881
   27 Bend           C4    C7    F9              109.07810
   28 Bend           C4    C7   C10              116.51732
   29 Bend           F8    C7    F9              108.82868
   30 Bend           F8    C7   C10              107.27671
   31 Bend           F9    C7   C10              107.55881
   32 Bend           C7   C10   F11              111.15389
   33 Bend           C7   C10   F12              109.53101
   34 Bend           C7   C10   F13              109.99159
   35 Bend          F11   C10   F12              109.03808
   36 Bend          F11   C10   F13              108.48049
   37 Bend          F12   C10   F13              108.59559
   38 Dihedral       F1    C2    C4    F5        178.65970
   39 Dihedral       F1    C2    C4    F6        -63.84147
   40 Dihedral       F1    C2    C4    C7         57.20353
   41 Dihedral       C2    C4    C7    F8        177.40762
   42 Dihedral       C2    C4    C7    F9        -64.81258
   43 Dihedral       C2    C4    C7   C10         57.14658
   44 Dihedral       F3    C2    C4    F5        -63.25476
   45 Dihedral       F3    C2    C4    F6         54.24407
   46 Dihedral       F3    C2    C4    C7        175.28907
   47 Dihedral       C4    C7   C10   F11         59.33533
   48 Dihedral       C4    C7   C10   F12        179.89138
   49 Dihedral       C4    C7   C10   F13        -60.82704
   50 Dihedral       F5    C4    C2   H14         56.50168
   51 Dihedral       F5    C4    C7    F8         56.32674
   52 Dihedral       F5    C4    C7    F9        174.10653
   53 Dihedral       F5    C4    C7   C10        -63.93431
   54 Dihedral       F6    C4    C2   H14        174.00050
   55 Dihedral       F6    C4    C7    F8        -60.15615
   56 Dihedral       F6    C4    C7    F9         57.62364
   57 Dihedral       F6    C4    C7   C10        179.58280
   58 Dihedral       C7    C4    C2   H14        -64.95450
   59 Dihedral       F8    C7   C10   F11        -60.98026
   60 Dihedral       F8    C7   C10   F12         59.57579
   61 Dihedral       F8    C7   C10   F13        178.85737
   62 Dihedral       F9    C7   C10   F11       -177.91153
   63 Dihedral       F9    C7   C10   F12        -57.35548
   64 Dihedral       F9    C7   C10   F13         61.92609

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

Id       = 79610
iupac    = 1,1,1,2,2,3,3,4,4-nonafluorobutane
mformula = C4F9H1
InChI    = InChI=1S/C4HF9/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H
smiles   = FC(C(C(C(F)(F)F)(F)F)(F)F)F
esmiles  = FC(C(C(C(F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory   = dft
xc       = b3lyp
basis    = 6-311++G(2d,2p)
charge   = 0
mult     = 1
solvation_type = COSMO

twirl webpage  = TwirlMol Link
image webpage  = GIF Image Link

          Eigevalue Spectra
                ----  ----   67.42 eV                                      
                ----  ----                                                 
                ----  ----                                                 
                -- -- -- -                                                 
                ----  ----                                                 
                6  - - - -                                                 
                6  - - - -                                                 
                ----  ----                                                 
                                                                           
                ----  ----                                                 
                --- -- ---                                                 
                - - - - --                                                 
                6  - - - -                                                 
                8  - - - -                                                 
                11 - - - -                                                 
                11 - - - -                                                 
                -- -- -- -                                                 
                - - - - --                                                 
                ----  ----                                                 
                ----  ----                                                 
                ----  ----                                                 
                ----  ----                                                 
                --- -- ---                                                 
                7  - - - -                                                 
                -- -- -- -                                                 
                -- -- -- -                                                 
                9  - - - -                                                 
                15 - - - -                                                 
                9  - - - -                                                 
                9  - - - -                                                 
                12 - - - -                                                 
                9  - - - -                                                 
                ----  ---- LUMO=  -0.30 eV                                 
                                                                           
                                                                           
                                                                           
HOMO= -10.26 eV ++++++++++                                                 
                7  + + + +                                                 
                10 + + + +                                                 
                ++ ++ ++ +                                                 
                6  + + + +                                                 
                ++++++++++                                                 
                ++++  ++++                                                 
                                                                           
                                                                           
                                                                           
                                                                           
                ++++++++++                                                 
                6  + + + +                                                 
      -37.28 eV ++++  ++++                                                 



spin            eig      occ
----------------------------
restricted   -37.28     2.00
restricted   -36.37     2.00
restricted   -35.87     2.00
restricted   -35.43     2.00
restricted   -34.82     2.00
restricted   -34.78     2.00
restricted   -34.49     2.00
restricted   -34.34     2.00
restricted   -33.98     2.00
restricted   -23.33     2.00
restricted   -21.75     2.00
restricted   -20.22     2.00
restricted   -19.11     2.00
restricted   -17.99     2.00
restricted   -17.87     2.00
restricted   -17.75     2.00
restricted   -17.18     2.00
restricted   -17.08     2.00
restricted   -16.84     2.00
restricted   -16.43     2.00
restricted   -16.11     2.00
restricted   -15.92     2.00
restricted   -14.42     2.00
restricted   -14.13     2.00
restricted   -14.05     2.00
restricted   -13.95     2.00
restricted   -13.55     2.00
restricted   -13.42     2.00
restricted   -13.30     2.00
restricted   -13.04     2.00
restricted   -12.97     2.00
restricted   -12.84     2.00
restricted   -12.68     2.00
restricted   -12.64     2.00
restricted   -12.48     2.00
restricted   -12.40     2.00
restricted   -12.25     2.00
restricted   -12.04     2.00
restricted   -11.06     2.00
restricted   -10.26     2.00
restricted    -0.30     0.00
restricted    -0.24     0.00
restricted     0.34     0.00
restricted     0.55     0.00
restricted     1.16     0.00
restricted     1.37     0.00
restricted     1.50     0.00
restricted     1.55     0.00
restricted     1.77     0.00
restricted     1.93     0.00
restricted     2.11     0.00
restricted     2.27     0.00
restricted     2.58     0.00
restricted     2.79     0.00
restricted     2.85     0.00
restricted     3.19     0.00
restricted     3.29     0.00
restricted     3.36     0.00
restricted     3.57     0.00
restricted     3.79     0.00
restricted     4.15     0.00
restricted     4.28     0.00
restricted     4.35     0.00
restricted     4.79     0.00
restricted     5.03     0.00
restricted     5.34     0.00
restricted     5.73     0.00
restricted     5.88     0.00
restricted     6.10     0.00
restricted     6.36     0.00
restricted     6.45     0.00
restricted     6.50     0.00
restricted     6.60     0.00
restricted     6.82     0.00
restricted     7.06     0.00
restricted     7.17     0.00
restricted     7.42     0.00
restricted     7.86     0.00
restricted     7.98     0.00
restricted     8.24     0.00
restricted     8.53     0.00
restricted     8.68     0.00
restricted     8.71     0.00
restricted     8.84     0.00
restricted     8.99     0.00
restricted     9.18     0.00
restricted     9.28     0.00
restricted     9.47     0.00
restricted     9.64     0.00
restricted     9.79     0.00
restricted     9.99     0.00
restricted    10.21     0.00
restricted    10.25     0.00
restricted    10.47     0.00
restricted    10.64     0.00
restricted    10.71     0.00
restricted    11.08     0.00
restricted    11.33     0.00
restricted    11.50     0.00
restricted    11.71     0.00
restricted    11.80     0.00
restricted    11.99     0.00
restricted    12.22     0.00
restricted    12.70     0.00
restricted    12.89     0.00
restricted    13.15     0.00
restricted    14.28     0.00
restricted    14.61     0.00
restricted    14.85     0.00
restricted    15.62     0.00
restricted    16.23     0.00
restricted    16.69     0.00
restricted    17.05     0.00
restricted    17.31     0.00
restricted    17.74     0.00
restricted    18.01     0.00
restricted    18.15     0.00
restricted    18.20     0.00
restricted    18.69     0.00
restricted    19.26     0.00
restricted    19.74     0.00
restricted    20.13     0.00
restricted    20.53     0.00
restricted    21.79     0.00
restricted    22.42     0.00
restricted    24.44     0.00
restricted    25.52     0.00
restricted    26.92     0.00
restricted    27.10     0.00
restricted    28.17     0.00
restricted    28.31     0.00
restricted    30.03     0.00
restricted    30.42     0.00
restricted    31.13     0.00
restricted    31.42     0.00
restricted    31.89     0.00
restricted    32.75     0.00
restricted    33.57     0.00
restricted    33.98     0.00
restricted    34.10     0.00
restricted    34.44     0.00
restricted    34.82     0.00
restricted    35.02     0.00
restricted    35.16     0.00
restricted    35.43     0.00
restricted    35.71     0.00
restricted    35.73     0.00
restricted    35.79     0.00
restricted    35.92     0.00
restricted    36.14     0.00
restricted    36.39     0.00
restricted    36.63     0.00
restricted    36.89     0.00
restricted    37.03     0.00
restricted    37.12     0.00
restricted    37.35     0.00
restricted    37.60     0.00
restricted    37.72     0.00
restricted    38.07     0.00
restricted    38.18     0.00
restricted    38.25     0.00
restricted    38.42     0.00
restricted    38.58     0.00
restricted    38.69     0.00
restricted    38.96     0.00
restricted    39.06     0.00
restricted    39.83     0.00
restricted    39.93     0.00
restricted    40.26     0.00
restricted    40.40     0.00
restricted    41.03     0.00
restricted    41.35     0.00
restricted    41.53     0.00
restricted    41.83     0.00
restricted    41.92     0.00
restricted    42.40     0.00
restricted    42.89     0.00
restricted    43.65     0.00
restricted    44.05     0.00
restricted    44.19     0.00
restricted    44.56     0.00
restricted    45.14     0.00
restricted    45.57     0.00
restricted    45.83     0.00
restricted    47.59     0.00
restricted    48.81     0.00
restricted    53.25     0.00
restricted    53.43     0.00
restricted    54.02     0.00
restricted    54.33     0.00
restricted    54.78     0.00
restricted    55.21     0.00
restricted    55.28     0.00
restricted    55.61     0.00
restricted    55.75     0.00
restricted    56.13     0.00
restricted    56.23     0.00
restricted    56.90     0.00
restricted    57.15     0.00
restricted    57.58     0.00
restricted    58.34     0.00
restricted    59.26     0.00
restricted    60.34     0.00
restricted    60.77     0.00
restricted    61.07     0.00
restricted    61.58     0.00
restricted    62.60     0.00
restricted    62.98     0.00
restricted    64.63     0.00
restricted    65.60     0.00
restricted    66.81     0.00
restricted    67.42     0.00

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

Total number of frequencies = 42
Total number of negative frequencies = 0
Number of lowest frequencies = 15 (frequency threshold = 500 )
Exact dos norm = 36.000

Generating vibrational DOS
Generating model vibrational DOS to have a proper norm
10.00 36.00 15.00 36.00


50.00 35.60 14.60 36.00


100.00 35.01 14.01 36.00


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                 =   38.610 kcal/mol (  0.061529)
vibrational contribution to enthalpy correction =   44.236 kcal/mol (  0.070495)
vibrational contribution to Entropy             =   35.964 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 =   0.070498 kcal/mol (  44.238 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.070503 kcal/mol (  44.241 kcal/mol)
  -       vibrational DOS Entropy             =   0.000058 (  36.134 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000058 (  36.144 cal/mol-k)

  - original      gas Energy       = -1051.957452 (-660113.262 kcal/mol)

  - original      gas Enthalpy     = -1051.883182 (-660066.657 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     = -1051.883179 (-660066.655 kcal/mol, delta=   0.002)
  - model     DOS gas Enthalpy     = -1051.883174 (-660066.652 kcal/mol, delta=   0.005)

  - original      gas Entropy      =     0.000174 ( 108.917 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000174 ( 109.087 cal/mol-k,delta=   0.170)
  - model     DOS gas Entropy      =     0.000174 ( 109.097 cal/mol-k,delta=   0.180)

  - original       gas Free Energy = -1051.934932 (-660099.131 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy = -1051.935010 (-660099.179 kcal/mol, delta=  -0.049)
  - model      DOS gas Free Energy = -1051.935010 (-660099.179 kcal/mol, delta=  -0.049)

  - original       sol Free Energy = -1051.936636 (-660100.200 kcal/mol)
  - unadjusted DOS sol Free Energy = -1051.936714 (-660100.249 kcal/mol)
  - model      DOS sol Free Energy = -1051.936714 (-660100.249 kcal/mol)

DOS sigma = 50.000000
  -       vibrational DOS enthalpy correction =   0.070239 kcal/mol (  44.075 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.070678 kcal/mol (  44.351 kcal/mol)
  -       vibrational DOS Entropy             =   0.000057 (  35.981 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000059 (  36.879 cal/mol-k)

  - original      gas Energy       = -1051.957452 (-660113.262 kcal/mol)

  - original      gas Enthalpy     = -1051.883182 (-660066.657 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     = -1051.883438 (-660066.818 kcal/mol, delta=  -0.161)
  - model     DOS gas Enthalpy     = -1051.882999 (-660066.542 kcal/mol, delta=   0.115)

  - original      gas Entropy      =     0.000174 ( 108.917 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000174 ( 108.935 cal/mol-k,delta=   0.018)
  - model     DOS gas Entropy      =     0.000175 ( 109.832 cal/mol-k,delta=   0.915)

  - original       gas Free Energy = -1051.934932 (-660099.131 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy = -1051.935196 (-660099.297 kcal/mol, delta=  -0.166)
  - model      DOS gas Free Energy = -1051.935184 (-660099.289 kcal/mol, delta=  -0.158)

  - original       sol Free Energy = -1051.936636 (-660100.200 kcal/mol)
  - unadjusted DOS sol Free Energy = -1051.936901 (-660100.366 kcal/mol)
  - model      DOS sol Free Energy = -1051.936888 (-660100.358 kcal/mol)

DOS sigma = 100.000000
  -       vibrational DOS enthalpy correction =   0.069909 kcal/mol (  43.868 kcal/mol)
  - model vibrational DOS enthalpy correction =   0.071005 kcal/mol (  44.556 kcal/mol)
  -       vibrational DOS Entropy             =   0.000054 (  34.030 cal/mol-k)
  - model vibrational DOS Entropy             =   0.000058 (  36.175 cal/mol-k)

  - original      gas Energy       = -1051.957452 (-660113.262 kcal/mol)

  - original      gas Enthalpy     = -1051.883182 (-660066.657 kcal/mol, delta=   0.000)
  - unajusted DOS gas Enthalpy     = -1051.883768 (-660067.025 kcal/mol, delta=  -0.368)
  - model     DOS gas Enthalpy     = -1051.882672 (-660066.337 kcal/mol, delta=   0.320)

  - original      gas Entropy      =     0.000174 ( 108.917 cal/mol-k,delta=   0.000)
  - unajusted DOS gas Entropy      =     0.000170 ( 106.984 cal/mol-k,delta=  -1.933)
  - model     DOS gas Entropy      =     0.000174 ( 109.128 cal/mol-k,delta=   0.211)

  - original       gas Free Energy = -1051.934932 (-660099.131 kcal/mol, delta=   0.000)
  - unadjusted DOS gas Free Energy = -1051.934600 (-660098.922 kcal/mol, delta=   0.209)
  - model      DOS gas Free Energy = -1051.934522 (-660098.873 kcal/mol, delta=   0.257)

  - original       sol Free Energy = -1051.936636 (-660100.200 kcal/mol)
  - unadjusted DOS sol Free Energy = -1051.936304 (-660099.991 kcal/mol)
  - model      DOS sol Free Energy = -1051.936226 (-660099.943 kcal/mol)



Normal Mode    Frequency (cm-1)     IR Intensity (arbitrary)
-----------    ----------------     ------------------------
          1              -0.000                        0.001
          2              -0.000                        0.038
          3              -0.000                        0.008
          4              -0.000                        0.041
          5               0.000                        0.012
          6               0.000                        0.051
          7              34.730                        0.056
          8              57.230                        0.189
          9              96.130                        0.210
         10             130.080                        0.242
         11             168.290                        0.200
         12             220.240                        0.501
         13             245.750                        0.577
         14             262.740                        0.868
         15             286.620                        0.059
         16             296.170                        0.189
         17             324.920                        0.268
         18             331.740                        0.145
         19             378.260                        0.213
         20             413.840                        0.573
         21             466.710                        1.703
         22             530.120                        1.970
         23             554.460                        1.937
         24             584.140                        0.628
         25             630.100                        0.999
         26             650.410                        2.572
         27             739.000                        7.672
         28             810.720                       16.998
         29             966.940                       52.095
         30            1068.930                       24.201
         31            1117.710                       17.858
         32            1142.670                       29.363
         33            1150.390                        7.339
         34            1170.030                       34.128
         35            1197.630                       54.798
         36            1213.410                       92.841
         37            1254.440                       26.809
         38            1274.670                       20.597
         39            1332.720                       14.474
         40            1378.860                        1.113
         41            1418.810                        3.366
         42            3121.580                        2.099


No Hindered Rotor Data


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

Reactions Containing INCHIKEY = ZQTIKDIHRRLSRV-UHFFFAOYSA-N

Reactionid    Erxn(gas)    Hrxn(gas)    Grxn(gas)   delta_Solv     Grxn(aq) ReactionType             Reaction
     17710      -22.220      -23.006      -35.367        5.570      -29.797 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
     17709      -22.220      -23.006      -35.367        5.570      -29.797 CABD --> AB + CD         "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=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.