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=62915 fnum=33 w(cm-1)= 674.21 - Generating xyzfile
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Temperature= 298.15 freq(33)= 674.210 cm-1 - contribution to thermal correction to enthalpy= 1.041 kcal/mol ( 0.001659) - contribution to Entropy = 0.338 cal/mol-k Frequencies: -0.000 -0.000 -0.000 0.000 0.000 0.000 34.490 77.460 90.050 119.800 147.100 174.750 182.810 219.920 238.360 254.220 276.840 285.820 296.250 303.770 316.510 325.950 409.960 413.220 450.570 483.280 500.000 528.070 556.200 603.870 621.000 666.260 674.210 705.180 748.850 767.200 778.170 786.760 800.930 831.220 849.450 886.680 910.160 914.070 929.390 958.680 966.510 986.560 1009.530 1027.850 1037.530 1048.210 1053.940 1068.570 1091.740 1117.810 1144.360 1192.570 1219.290 1224.520 1245.680 1250.770 1272.650 1277.270 1282.560 1297.230 1313.940 1328.700 1343.950 1363.490 1377.420 1382.630 1390.070 1400.740 1422.750 1435.550 1441.190 1445.370 1479.000 1483.360 1493.170 1496.860 1508.950 1595.650 1654.100 1670.520 1692.900 2960.450 2965.630 2991.650 2998.240 3011.500 3016.540 3028.930 3029.900 3036.330 3047.190 3048.190 3058.490 3078.500 3094.150 3110.630 3123.980 3235.240 3556.440
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| chemdb_freq - frequency program |
+---------------------------------+
mysql db = TNT_Project
table name = calculations
id = 62915
fnum = 33
iupac = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 anion
mformula = C14H18N1O2
inchi = InChI=1S/C14H18NO2/c1-17-14(16)13-11-7-3-2-6-10-15-12(13)9-5-4-8-11/h2-3,6-7,10,12-13,15H,1,4-5,8-9H2/b3-2?,10-6?,11-7-/t12-,13+/m0/s1
inchikey = MGGGPXTZNAGUQT-QKPPNVIRSA-N
esmiles = [CH2]OC(=O)[C@H]1[C@@H]2CCCC/C/1=C/[CH][CH][CH][CH]N2 theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -749.638907 Hartrees
enthalpy correct.= 0.310370 Hartrees
entropy = 122.832 cal/mol-K
solvation energy = -66.946 kcal/mol solvation_type = COSMO
Trajectory for freq id=62915 fnum=33 w(cm-1)= 674.21 - Generating xyzfile
Finished
All requests to Arrows were successful.
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.