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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=45085 fnum=8  w(cm-1)= 419.81  - Generating xyzfile

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

Temperature= 298.15  freq(8)=  419.810 cm-1
  - contribution to thermal correction to enthalpy=    0.782 kcal/mol (  0.001246)
  - contribution to Entropy                       =    0.892 cal/mol-k

Frequencies:
 -0.000 -0.000 -0.000 -0.000 0.000 0.000 375.570 419.810 459.560 487.560
 530.680 638.700 765.870 950.400 984.740 991.880 1024.050 1042.510 1093.770 1244.360
 1265.610 1320.480 1332.740 1361.330 1430.710 1441.150 1454.270 1461.620 1468.180 1476.110
 2737.570 2748.250 2760.920 2928.210 2938.100 2942.460 2976.100 2996.780 3002.170


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

mysql db        = TNT_Project
table name      = calculations
id              = 45085
fnum            = 8

iupac    = 2-methylpropane anion
mformula = C4H9
inchi    = InChI=1S/C4H9/c1-4(2)3/h1-3H3
inchikey = IIVWHGMLFGNMOW-UHFFFAOYSA-N
esmiles  = C[C](C)C theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{-1}

calculation_type =  ov
theory           =  pspw4
xc               =  pbe
basis            =  100.0 Ry
charge,mult      =  -1 1
energy           =     -28.135515 Hartrees
enthalpy correct.=       0.121873 Hartrees
entropy          =         67.863 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=45085 fnum=8  w(cm-1)= 419.81  - 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.