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{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} are: 54262
Use id=% instead of esmiles to print other entries.
mformula = Ag1O1
iupac = oxosilver cation
PubChem = 92152
PubChem LCSS = 92152
cas = 215-098-2
synonyms = Silver(II) oxide; Silver oxide (AgO); Silver (II) oxide; SILVER(I,III) OXIDE; MFCD00044285; silver(ii) oxide, 85.5-88.0% ag; Silberperoxyd; EINECS 215-098-2; ACMC-1AIYC; KSC203C6R; DTXSID5058301; CTK1A3168; OTCVAHKKMMUFAY-UHFFFAOYSA-N; 7691AH; ANW-19163; AKOS015832917; CS-0082531; FT-0695209; Silver oxide, predominantly silver(II) oxide; 301S968; Q2380600
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 = 54262
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-966134-2020-6-24-19:47:50 (download)
lumo-restricted.cube-966134-2020-6-24-19:47:50 (download)
mo_orbital_nwchemarrows.out-852539-2020-11-22-20:37:10 (download)
image_resset: api/image_reset/54262
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 111.700000 seconds (0 days 0 hours 1 minutes 51 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 54262
iupac = oxosilver cation
mformula = Ag1O1
inchi = InChI=1S/Ag.O
inchikey = OTCVAHKKMMUFAY-UHFFFAOYSA-N
esmiles = O=[Ag] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -221.610594 Hartrees
enthalpy correct.= 0.004707 Hartrees
entropy = 55.564 cal/mol-K
solvation energy = -81.670 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 1.85528
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 54262
iupac = oxosilver cation
mformula = Ag1O1
InChI = InChI=1S/Ag.O
smiles = O=[Ag]
esmiles = O=[Ag] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 67.46 eV
-- -- -- -
----------
---- ----
---- ----
----------
-- -- -- -
--- -- ---
----------
----------
---- ----
----------
----------
----------
---- ----
--- -- ---
6 - - - -
----------
----------
---- ----
----------
---------- LUMO= -7.83 eV
HOMO= -10.03 eV ++++ ++++
+ + + + ++
-27.32 eV ++++++++++
spin eig occ ---------------------------- restricted -27.32 2.00 restricted -14.62 2.00 restricted -14.58 2.00 restricted -14.58 2.00 restricted -13.76 2.00 restricted -13.76 2.00 restricted -10.03 2.00 restricted -10.03 2.00 restricted -7.83 0.00 restricted -3.46 0.00 restricted 0.22 0.00 restricted 0.22 0.00 restricted 1.04 0.00 restricted 2.79 0.00 restricted 4.68 0.00 restricted 4.76 0.00 restricted 4.76 0.00 restricted 5.29 0.00 restricted 5.29 0.00 restricted 6.19 0.00 restricted 8.70 0.00 restricted 10.32 0.00 restricted 10.37 0.00 restricted 12.43 0.00 restricted 12.43 0.00 restricted 15.35 0.00 restricted 21.24 0.00 restricted 25.30 0.00 restricted 27.58 0.00 restricted 27.58 0.00 restricted 28.61 0.00 restricted 32.81 0.00 restricted 38.31 0.00 restricted 38.31 0.00 restricted 38.37 0.00 restricted 39.51 0.00 restricted 39.52 0.00 restricted 41.06 0.00 restricted 41.06 0.00 restricted 50.19 0.00 restricted 52.57 0.00 restricted 52.59 0.00 restricted 54.96 0.00 restricted 54.96 0.00 restricted 62.14 0.00 restricted 65.87 0.00 restricted 65.87 0.00 restricted 66.04 0.00 restricted 66.04 0.00 restricted 67.46 0.00 restricted 67.46 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 0.00 1.00 50.00 1.00 0.00 1.00 100.00 1.00 0.00 1.00 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 = 0.752 kcal/mol ( 0.001199) vibrational contribution to enthalpy correction = 0.881 kcal/mol ( 0.001404) vibrational contribution to Entropy = 0.595 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 = 0.001404 kcal/mol ( 0.881 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001404 kcal/mol ( 0.881 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.595 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.595 cal/mol-k)
- original gas Energy = -221.610594 (-139062.746 kcal/mol)
- original gas Enthalpy = -221.605887 (-139059.792 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -221.605887 (-139059.792 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -221.605887 (-139059.792 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000089 ( 55.564 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 55.564 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000089 ( 55.564 cal/mol-k,delta= 0.000)
- original gas Free Energy = -221.632287 (-139076.359 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -221.632287 (-139076.359 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -221.632287 (-139076.359 kcal/mol, delta= -0.000)
- original sol Free Energy = -221.762436 (-139158.029 kcal/mol)
- unadjusted DOS sol Free Energy = -221.762436 (-139158.029 kcal/mol)
- model DOS sol Free Energy = -221.762436 (-139158.029 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001407 kcal/mol ( 0.883 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001407 kcal/mol ( 0.883 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.605 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.605 cal/mol-k)
- original gas Energy = -221.610594 (-139062.746 kcal/mol)
- original gas Enthalpy = -221.605887 (-139059.792 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -221.605884 (-139059.791 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -221.605884 (-139059.791 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000089 ( 55.564 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 55.575 cal/mol-k,delta= 0.011)
- model DOS gas Entropy = 0.000089 ( 55.575 cal/mol-k,delta= 0.011)
- original gas Free Energy = -221.632287 (-139076.359 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -221.632290 (-139076.360 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -221.632290 (-139076.360 kcal/mol, delta= -0.002)
- original sol Free Energy = -221.762436 (-139158.029 kcal/mol)
- unadjusted DOS sol Free Energy = -221.762439 (-139158.030 kcal/mol)
- model DOS sol Free Energy = -221.762439 (-139158.030 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001414 kcal/mol ( 0.887 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001414 kcal/mol ( 0.887 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.639 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.639 cal/mol-k)
- original gas Energy = -221.610594 (-139062.746 kcal/mol)
- original gas Enthalpy = -221.605887 (-139059.792 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -221.605877 (-139059.786 kcal/mol, delta= 0.006)
- model DOS gas Enthalpy = -221.605877 (-139059.786 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000089 ( 55.564 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000089 ( 55.609 cal/mol-k,delta= 0.045)
- model DOS gas Entropy = 0.000089 ( 55.609 cal/mol-k,delta= 0.045)
- original gas Free Energy = -221.632287 (-139076.359 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -221.632298 (-139076.366 kcal/mol, delta= -0.007)
- model DOS gas Free Energy = -221.632298 (-139076.366 kcal/mol, delta= -0.007)
- original sol Free Energy = -221.762436 (-139158.029 kcal/mol)
- unadjusted DOS sol Free Energy = -221.762448 (-139158.036 kcal/mol)
- model DOS sol Free Energy = -221.762448 (-139158.036 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 11.576
2 0.000 18.181
3 0.000 18.180
4 0.000 2.535
5 0.000 2.534
6 526.540 6.994
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
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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
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