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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=79888 fnum=12  w(cm-1)= 197.03  - Generating xyzfile

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

Temperature= 298.15  freq(12)=  197.030 cm-1
  - contribution to thermal correction to enthalpy=    0.636 kcal/mol (  0.001014)
  - contribution to Entropy                       =    2.160 cal/mol-k

Frequencies:
 -0.000 0.000 0.000 0.000 0.000 0.000 20.960 57.100 97.900 141.700
 193.320 197.030 229.020 275.590 294.730 322.790 341.750 368.350 380.960 499.680
 550.830 580.090 595.910 720.600 751.980 827.850 958.550 1004.940 1096.540 1127.590
 1170.130 1175.160 1198.520 1214.670 1238.110 1314.800 1435.020 1476.450 1491.030 1499.030
 1824.630 3069.140 3137.770 3170.130 3772.350


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

mysql db        = TNT_Project
table name      = calculations
id              = 79888
fnum            = 12

iupac    = methyl 2,2,3,3-tetrafluoro-3-hydroxypropanoate
mformula = C4F4H4O3
inchi    = InChI=1S/C4H4F4O3/c1-11-2(9)3(5,6)4(7,8)10/h10H,1H3
inchikey = AGDFRRPDCJWWDK-UHFFFAOYSA-N
esmiles  = COC(=O)C(C(F)(F)O)(F)F theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}

calculation_type =  ovc
theory           =  ccsd(t)
xc               =  unknown
basis            =  6-311++G(2d,2p)
charge,mult      =  0 1
energy           =    -778.644107 Hartrees
enthalpy correct.=       0.102790 Hartrees
entropy          =        106.083 cal/mol-K
solvation energy =         -9.527 kcal/mol  solvation_type = COSMO



Trajectory for freq id=79888 fnum=12  w(cm-1)= 197.03  - 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.