3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 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=45096 fnum=68 w(cm-1)= 3080.28 - Generating xyzfile
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Temperature= 298.15 freq(68)= 3080.280 cm-1 - contribution to thermal correction to enthalpy= 4.401 kcal/mol ( 0.007014) - contribution to Entropy = 0.000 cal/mol-k Frequencies: -0.000 -0.000 -0.000 -0.000 0.000 0.000 185.240 186.280 232.180 277.460 324.340 333.170 477.430 491.440 556.960 569.190 590.060 602.200 621.200 627.710 645.890 693.420 781.740 859.340 911.750 925.860 954.510 960.350 966.870 982.530 993.720 1012.350 1016.770 1032.570 1066.670 1068.660 1100.780 1115.690 1168.920 1177.530 1200.680 1218.350 1257.710 1292.820 1334.300 1346.480 1360.130 1427.150 1454.360 1462.790 1470.820 1476.650 1478.820 1483.580 1496.860 1503.640 1590.420 1612.400 2915.760 2944.680 2950.320 3048.120 3050.400 3051.920 3058.400 3066.610 3073.470 3080.280 3108.940 3112.700 3116.570 3126.930
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| chemdb_freq - frequency program |
+---------------------------------+
mysql db = TNT_Project
table name = calculations
id = 45096
fnum = 68
iupac = tert-butylbenzene
mformula = C10H14
inchi = InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
inchikey = YTZKOQUCBOVLHL-UHFFFAOYSA-N
esmiles = CC(c1ccccc1)(C)C 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 = -65.377655 Hartrees
enthalpy correct.= 0.222541 Hartrees
entropy = 87.461 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=45096 fnum=68 w(cm-1)= 3080.28 - 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
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.