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Results from an EMSL Arrows Calculation

EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email.

Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.


Trajectory for freq id=78566 fnum=24  w(cm-1)= 621.57  - Generating xyzfile

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

Temperature= 298.15  freq(24)=  621.570 cm-1
  - contribution to thermal correction to enthalpy=    0.981 kcal/mol (  0.001564)
  - contribution to Entropy                       =    0.414 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 -0.000 0.000 0.000 176.580 208.140 226.250 316.380
 339.150 356.710 376.330 405.690 413.070 429.650 440.450 448.890 466.330 480.460
 559.520 600.540 608.920 621.570 645.970 692.140 702.940 765.480 774.330 859.980
 919.600 956.720 1066.610 1087.880 1127.960 1144.320 1151.660 1168.450 1186.210 1248.020
 1321.540 1376.040 1816.720 3405.280 3547.340


+---------------------------------+
| chemdb_freq - frequency program |
+---------------------------------+

mysql db        = TNT_Project
table name      = calculations
id              = 78566
fnum            = 24

iupac    = 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
mformula = C4F6H2O3
inchi    = InChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)
inchikey = CMQUGOHGJUTDGZ-UHFFFAOYSA-N
esmiles  = OC(=O)C(C(F)(F)F)(C(F)(F)F)O theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe
basis            =  100.0 Ry
charge,mult      =  0 1
energy           =    -217.029641 Hartrees
enthalpy correct.=       0.088761 Hartrees
entropy          =         93.683 cal/mol-K
solvation energy =          0.000 kcal/mol  solvation_type = None

      lattice: a1=<  19.000  19.000   0.000 >
               a2=<  19.000   0.000  19.000 >
               a3=<   0.000  19.000  19.000 >
      lattice:    a=      26.870 b=     26.870 c=      26.870
                  alpha=  60.000 beta=  60.000 gamma=  60.000



Trajectory for freq id=78566 fnum=24  w(cm-1)= 621.57  - Generating xyzfile


Finished


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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.