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The id(s) for emsiles = [O][K] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} are: 73510
Use id=% instead of esmiles to print other entries.
mformula = K1O1
iupac = potassium;hydroxide cation
PubChem = 14797
PubChem LCSS = 14797
cas = 1310-58-3
kegg = D01168
synonyms = POTASSIUM HYDROXIDE; Caustic potash; 1310-58-3; Potash lye; Potassium hydrate; Potassium hydroxide (K(OH)); Hydroxyde de potassium; Potassium hydroxide solution; Potasse caustique; potassium;hydroxide; Caustic potash solution; UNII-WZH3C48M4T; MFCD00003553; Potassium hydroxide, pellets; WZH3C48M4T; CHEBI:32035; Potassa; KOH; Cyantek CC 723; Caswell No. 693; Potasse caustique [French]; CCRIS 6569; Hydroxyde de potassium [French]; HSDB 1234; Potassio (idrossido di); Potassio (idrossido di) [Italian]; Potassium (hydroxyde de) [French]; Potassium (hydroxyde de); EINECS 215-181-3; UN1813; UN1814; EPA Pesticide Chemical Code 075602; Kaliumhydroxid; Aetzkali; Kalilauge; Caustic-potash; Kali causticum; Potassium hydroxide [JAN:NF]; hydroxyl potassium; potasium hydroxide; potassium hydoxide; potassium hydroxid; potassium hyroxide; potassium hydorxide; Potassium-hydroxide; potassium -hydroxide; Potassium hydroxide (TN); Potassium Hydroxide Flakes; Potassium hydroxide, flake; Potassium hydroxide, solid; Potassium hydroxide pellets; Potassium hydroxide (KOH); EC 215-181-3; Potassium Hydroxide, flakes; Potassium hydroxide, solution; Potassium hydroxide on alumina; INS NO.525; CHEMBL2103983; DTXSID5029633; Potassium hydroxide (JP17/NF); INS-525; Potassium hydroxide solution, 1 M; Potassium hydroxide solution, 5 M; Potassium hydroxide, p.a., 85%; Alkaline Iodide-Sodium Azide Solution; Potassium hydroxide solution, 0.1 M; Potassium hydroxide solution, 0.5 M; AKOS015904616; DB11153; Potassium hydroxide, pellet, ACS reagent; Potassium Hydroxide Pellets Reagent Grade; Potassium hydroxide, pellets, ACS reagent; Potassium hydroxide, >5% aqueous solution; Potassium hydroxide, AR, flakes, >=85%; Potassium hydroxide, LR, flakes, >=85%; Potassium hydroxide, technical grade, 80%; Potassium hydroxide, AR, pellets, >=85%; Potassium hydroxide, LR, pellets, >=85%; E-525; FT-0645097; POTASSIUM HYDROXIDE REAGENT GRADE 1KG; Potassium hydroxide, >2-5% aqueous solution; Potassium hydroxide, 0.5-2% aqueous solution; D01168; Potassium hydroxide solution 45 wt. % in H2O; Potassium hydroxide, 10% w/v aqueous solution; Potassium hydroxide, 25% w/v aqueous solution; Potassium hydroxide, 30% w/v aqueous solution; Potassium hydroxide, 45% w/v aqueous solution; Potassium hydroxide, 50% w/v aqueous solution; Potassium hydroxide, technical, >=85%, lumps; Potassium hydroxide, technical, >=85%, powder; Potassium hydroxide solution, 0.02 M in ethanol; Potassium hydroxide solution, 0.1 M in ethanol; Potassium hydroxide solution, 0.5 M in ethanol; Potassium hydroxide solution, 45 wt. % in H2O; Potassium hydroxide, 0.1N Standardized Solution; Potassium hydroxide, 0.5N Standardized Solution; Potassium hydroxide, 1.0N Standardized Solution; Potassium hydroxide, BioXtra, >=85% KOH basis; Potassium hydroxide, reagent grade, 90%, flakes; Potassium hydroxide, SAJ first grade, >=85.0%; Potassium hydroxide, tested according to Ph.Eur.; Potassium hydroxide, JIS special grade, >=85.0%; Potassium hydroxide, ROTI?Volum, 0,1N (Ampoule); Q132298; J-005928; Potassium hydroxide solution, 0.1 M in isopropanol; Potassium hydroxide, ACS reagent, >=85%, pellets; Potassium hydroxide, electronic grade, 50% in H2O; Potassium hydroxide, solid [UN1813] [Corrosive]; Potassium hydroxide, solution [UN1814] [Corrosive]; Potassium hydroxide, Vetec(TM) reagent grade, >=85%; Potassium hydroxide, >=85% KOH basis, pellets, white; Potassium hydroxide solution, 28.5%, for flue-gas analysis; Potassium hydroxide, 1.0N Standardized Solution in methanol; Potassium hydroxide, pellets, Trace Metals Grade 99.95%; Potassium hydroxide, puriss. p.a., >=86% (T), pellets; Potassium hydroxide solution, volumetric, 8.0 M KOH (8.0N); Potassium hydroxide, anhydrous, >=99.97% trace metals basis; Potassium hydroxide, puriss. p.a., Reag. Ph. Eur., >=85%, pellets; Potassium hydroxide, semiconductor grade PURANAL(TM) (Honeywell 17851); Potassium hydroxide concentrate, 0.1 M KOH in water (0.1N), Eluent concentrate for IC; Potassium hydroxide, puriss., meets analytical specification of Ph. Eur., BP, NF, 85-100.5%, pellets; Potassium hydroxide, semiconductor grade, pellets, 99.99% trace metals basis (Purity excludes sodium content.)
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 = 73510
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-612359-2022-5-7-21:45:12 (download)
lumo-restricted.cube-612359-2022-5-7-21:45:12 (download)
mo_orbital_tifany-163670.out00-478244-2022-8-3-8:47:51 (download)
image_resset: api/image_reset/73510
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 133.600000 seconds (0 days 0 hours 2 minutes 13 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73510
iupac = potassium;hydroxide cation
mformula = K1O1
inchi = InChI=1S/K.O
inchikey = RQPCXPDUSNVHSU-UHFFFAOYSA-N
esmiles = [O][K] 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 = -674.757664 Hartrees
enthalpy correct.= 0.004273 Hartrees
entropy = 57.155 cal/mol-K
solvation energy = -71.834 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.056 kcal/mol
Honig cavity dispersion = 5.980 kcal/mol
ASA solvent accesible surface area = 239.220 Angstrom2
ASA solvent accesible volume = 308.754 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
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73510
iupac = potassium;hydroxide cation
mformula = K1O1
InChI = InChI=1S/K.O
smiles = [O][K]
esmiles = [O][K] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
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
---------- 55.88 eV
-- -- -- -
----------
-- -- -- -
----------
---- ----
----------
----------
--- -- ---
----------
-- -- -- -
----------
----------
--- -- ---
9 - - - -
7 - - - -
----------
---------- LUMO= -8.23 eV
HOMO= -10.63 eV ++++ ++++
+++ ++ +++
++++++++++
-37.34 eV ++++++++++
spin eig occ ---------------------------- restricted -37.34 2.00 restricted -26.44 2.00 restricted -20.10 2.00 restricted -20.10 2.00 restricted -20.09 2.00 restricted -10.72 2.00 restricted -10.63 2.00 restricted -8.23 0.00 restricted -0.52 0.00 restricted 0.11 0.00 restricted 0.18 0.00 restricted 0.18 0.00 restricted 0.30 0.00 restricted 0.80 0.00 restricted 0.85 0.00 restricted 0.88 0.00 restricted 1.93 0.00 restricted 2.95 0.00 restricted 3.01 0.00 restricted 3.03 0.00 restricted 3.09 0.00 restricted 3.14 0.00 restricted 3.31 0.00 restricted 3.34 0.00 restricted 3.38 0.00 restricted 4.47 0.00 restricted 5.01 0.00 restricted 5.27 0.00 restricted 6.84 0.00 restricted 7.96 0.00 restricted 13.58 0.00 restricted 13.60 0.00 restricted 14.05 0.00 restricted 14.06 0.00 restricted 16.10 0.00 restricted 19.01 0.00 restricted 19.75 0.00 restricted 19.75 0.00 restricted 23.10 0.00 restricted 26.28 0.00 restricted 26.43 0.00 restricted 28.06 0.00 restricted 30.38 0.00 restricted 38.05 0.00 restricted 38.19 0.00 restricted 38.44 0.00 restricted 39.29 0.00 restricted 41.10 0.00 restricted 54.09 0.00 restricted 54.09 0.00 restricted 54.59 0.00 restricted 54.60 0.00 restricted 55.88 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 0.99 0.99 0.00 100.00 0.88 0.88 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 = 0.170 kcal/mol ( 0.000272) vibrational contribution to enthalpy correction = 0.608 kcal/mol ( 0.000970) vibrational contribution to Entropy = 3.111 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 = 0.000970 kcal/mol ( 0.609 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.119 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -674.757664 (-423416.824 kcal/mol)
- original gas Enthalpy = -674.753391 (-423414.142 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -674.753391 (-423414.142 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -674.754361 (-423414.751 kcal/mol, delta= -0.608)
- original gas Entropy = 0.000091 ( 57.155 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.162 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000086 ( 54.044 cal/mol-k,delta= -3.111)
- original gas Free Energy = -674.780547 (-423431.183 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -674.780551 (-423431.185 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -674.780039 (-423430.864 kcal/mol, delta= 0.319)
- original sol Free Energy = -674.895022 (-423503.017 kcal/mol)
- unadjusted DOS sol Free Energy = -674.895025 (-423503.019 kcal/mol)
- model DOS sol Free Energy = -674.894513 (-423502.698 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000968 kcal/mol ( 0.607 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.337 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -674.757664 (-423416.824 kcal/mol)
- original gas Enthalpy = -674.753391 (-423414.142 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -674.753393 (-423414.143 kcal/mol, delta= -0.001)
- model DOS gas Enthalpy = -674.754361 (-423414.751 kcal/mol, delta= -0.608)
- original gas Entropy = 0.000091 ( 57.155 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.381 cal/mol-k,delta= 0.226)
- model DOS gas Entropy = 0.000086 ( 54.044 cal/mol-k,delta= -3.111)
- original gas Free Energy = -674.780547 (-423431.183 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -674.780657 (-423431.251 kcal/mol, delta= -0.068)
- model DOS gas Free Energy = -674.780039 (-423430.864 kcal/mol, delta= 0.319)
- original sol Free Energy = -674.895022 (-423503.017 kcal/mol)
- unadjusted DOS sol Free Energy = -674.895131 (-423503.085 kcal/mol)
- model DOS sol Free Energy = -674.894513 (-423502.698 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000884 kcal/mol ( 0.555 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.122 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -674.757664 (-423416.824 kcal/mol)
- original gas Enthalpy = -674.753391 (-423414.142 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -674.753477 (-423414.196 kcal/mol, delta= -0.054)
- model DOS gas Enthalpy = -674.754361 (-423414.751 kcal/mol, delta= -0.608)
- original gas Entropy = 0.000091 ( 57.155 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.165 cal/mol-k,delta= 0.010)
- model DOS gas Entropy = 0.000086 ( 54.044 cal/mol-k,delta= -3.111)
- original gas Free Energy = -674.780547 (-423431.183 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -674.780638 (-423431.240 kcal/mol, delta= -0.057)
- model DOS gas Free Energy = -674.780039 (-423430.864 kcal/mol, delta= 0.319)
- original sol Free Energy = -674.895022 (-423503.017 kcal/mol)
- unadjusted DOS sol Free Energy = -674.895112 (-423503.074 kcal/mol)
- model DOS sol Free Energy = -674.894513 (-423502.698 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 18.862
2 0.000 18.877
3 0.000 0.048
4 0.000 0.046
5 0.000 14.245
6 119.240 7.922
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RQPCXPDUSNVHSU-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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