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=72845 fnum=6 w(cm-1)= 91.49 - Generating xyzfile
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Temperature= 298.15 freq(6)= 91.490 cm-1 - contribution to thermal correction to enthalpy= 0.602 kcal/mol ( 0.000959) - contribution to Entropy = 3.626 cal/mol-k Frequencies: -0.000 -0.000 0.000 0.000 0.000 91.490
+---------------------------------+ | chemdb_freq - frequency program | +---------------------------------+ mysql db = TNT_Project table name = calculations id = 72845 fnum = 6 iupac = potassium;chloride doublet radical cation mformula = Cl1K1 inchi = InChI=1S/ClH.K/h1H;/q;+1/p-1 inchikey = WCUXLLCKKVVCTQ-UHFFFAOYSA-M esmiles = Cl[K] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2} calculation_type = ovc theory = dft xc = b3lyp basis = 6-311++G(2d,2p) charge,mult = 1 2 energy = -1059.936917 Hartrees enthalpy correct.= 0.004262 Hartrees entropy = 59.948 cal/mol-K solvation energy = -68.693 kcal/mol solvation_type = COSMO Trajectory for freq id=72845 fnum=6 w(cm-1)= 91.49 - Generating xyzfile Finished
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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 queuecheckThis 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.