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.
The id(s) for emsiles = [O][Ag] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} are: 54260
Use id=% instead of esmiles to print other entries.
mformula = Ag1O1
iupac = silver;hydrate cation
PubChem = 57417474
PubChem LCSS = 57417474
synonyms = Silberhydroxyd
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 54260
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-547101-2020-6-24-19:47:4 (download)
lumo-restricted.cube-547101-2020-6-24-19:47:4 (download)
mo_orbital_nwchemarrows.out-866542-2020-10-5-11:37:5 (download)
image_resset: api/image_reset/54260
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 101.300000 seconds (0 days 0 hours 1 minutes 41 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 54260
iupac = silver;hydrate cation
mformula = Ag1O1
inchi = InChI=1S/Ag.O
inchikey = OTCVAHKKMMUFAY-UHFFFAOYSA-N
esmiles = [O][Ag] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -221.764011 Hartrees
enthalpy correct.= 0.004549 Hartrees
entropy = 56.156 cal/mol-K
solvation energy = -75.580 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 0.000 kcal/mol
Honig cavity dispersion = 0.000 kcal/mol
ASA solvent accesible surface area = 0.000 Angstrom2
ASA solvent accesible volume = 0.000 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 2
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Ag1 O2 1.99687
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 54260
iupac = silver;hydrate cation
mformula = Ag1O1
InChI = InChI=1S/Ag.O
smiles = [O][Ag]
esmiles = [O][Ag] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
6 - - - - 67.57 eV
----------
---- ----
---- ----
----------
--- -- ---
-- -- -- -
----------
----------
---- ----
----------
----------
----------
---- ----
---- ----
----------
- - - - --
----------
---- ----
---- ----
----------
---------- LUMO= -8.65 eV
HOMO= -10.35 eV ++++ ++++
++ ++ ++ +
++++++++++
-27.45 eV ++++++++++
spin eig occ ---------------------------- restricted -67.05 2.00 restricted -67.01 2.00 restricted -66.58 2.00 restricted -27.45 2.00 restricted -13.80 2.00 restricted -12.75 2.00 restricted -12.60 2.00 restricted -12.14 2.00 restricted -12.13 2.00 restricted -10.60 2.00 restricted -10.35 2.00 restricted -8.65 0.00 restricted -3.96 0.00 restricted -0.15 0.00 restricted -0.13 0.00 restricted 0.71 0.00 restricted 2.44 0.00 restricted 3.97 0.00 restricted 4.58 0.00 restricted 4.63 0.00 restricted 4.89 0.00 restricted 4.97 0.00 restricted 5.66 0.00 restricted 8.02 0.00 restricted 10.18 0.00 restricted 10.22 0.00 restricted 11.97 0.00 restricted 12.04 0.00 restricted 15.01 0.00 restricted 21.16 0.00 restricted 24.13 0.00 restricted 26.14 0.00 restricted 26.35 0.00 restricted 28.09 0.00 restricted 31.85 0.00 restricted 37.79 0.00 restricted 37.79 0.00 restricted 38.37 0.00 restricted 38.98 0.00 restricted 39.58 0.00 restricted 40.02 0.00 restricted 40.42 0.00 restricted 47.96 0.00 restricted 52.86 0.00 restricted 52.87 0.00 restricted 54.30 0.00 restricted 54.54 0.00 restricted 62.20 0.00 restricted 66.78 0.00 restricted 66.78 0.00 restricted 66.92 0.00 restricted 66.93 0.00 restricted 67.27 0.00 restricted 67.57 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 1.00 0.00 50.00 1.00 1.00 0.00 100.00 1.00 1.00 0.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 0.599 kcal/mol ( 0.000955) vibrational contribution to enthalpy correction = 0.782 kcal/mol ( 0.001246) vibrational contribution to Entropy = 0.894 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.001246 kcal/mol ( 0.782 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.895 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -221.764011 (-139159.017 kcal/mol)
- original gas Enthalpy = -221.759462 (-139156.162 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -221.759461 (-139156.162 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -221.760707 (-139156.944 kcal/mol, delta= -0.782)
- original gas Entropy = 0.000089 ( 56.156 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 56.157 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000088 ( 55.262 cal/mol-k,delta= -0.894)
- original gas Free Energy = -221.786143 (-139172.905 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -221.786143 (-139172.905 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -221.786964 (-139173.420 kcal/mol, delta= -0.515)
- original sol Free Energy = -221.906587 (-139248.485 kcal/mol)
- unadjusted DOS sol Free Energy = -221.906588 (-139248.485 kcal/mol)
- model DOS sol Free Energy = -221.907408 (-139249.000 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001249 kcal/mol ( 0.784 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.911 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -221.764011 (-139159.017 kcal/mol)
- original gas Enthalpy = -221.759462 (-139156.162 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -221.759458 (-139156.160 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -221.760707 (-139156.944 kcal/mol, delta= -0.782)
- original gas Entropy = 0.000089 ( 56.156 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.173 cal/mol-k,delta= 0.017)
- model DOS gas Entropy = 0.000088 ( 55.262 cal/mol-k,delta= -0.894)
- original gas Free Energy = -221.786143 (-139172.905 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -221.786148 (-139172.908 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -221.786964 (-139173.420 kcal/mol, delta= -0.515)
- original sol Free Energy = -221.906587 (-139248.485 kcal/mol)
- unadjusted DOS sol Free Energy = -221.906592 (-139248.488 kcal/mol)
- model DOS sol Free Energy = -221.907408 (-139249.000 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001258 kcal/mol ( 0.789 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 0.967 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -221.764011 (-139159.017 kcal/mol)
- original gas Enthalpy = -221.759462 (-139156.162 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -221.759449 (-139156.154 kcal/mol, delta= 0.008)
- model DOS gas Enthalpy = -221.760707 (-139156.944 kcal/mol, delta= -0.782)
- original gas Entropy = 0.000089 ( 56.156 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.229 cal/mol-k,delta= 0.073)
- model DOS gas Entropy = 0.000088 ( 55.262 cal/mol-k,delta= -0.894)
- original gas Free Energy = -221.786143 (-139172.905 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -221.786165 (-139172.919 kcal/mol, delta= -0.014)
- model DOS gas Free Energy = -221.786964 (-139173.420 kcal/mol, delta= -0.515)
- original sol Free Energy = -221.906587 (-139248.485 kcal/mol)
- unadjusted DOS sol Free Energy = -221.906610 (-139248.499 kcal/mol)
- model DOS sol Free Energy = -221.907408 (-139249.000 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 14.682
2 0.000 14.696
3 0.000 0.313
4 0.000 0.318
5 0.000 11.370
6 419.320 18.621
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OTCVAHKKMMUFAY-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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.