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The id(s) for emsiles = [O][K] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} are: 57787
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 = C12568 D01168
synonyms = POTASSIUM HYDROXIDE; Caustic potash; 1310-58-3; Potash lye; Potassium hydrate; Hydroxyde de potassium; Potassium hydroxide (K(OH)); Potassa; Potasse caustique; Potassium hydroxide solution; Caswell No. 693; Cyantek CC 723; Caustic potash solution; potassiumhydroxide; UNII-WZH3C48M4T; Potasse caustique [French]; MFCD00003553; CCRIS 6569; Hydroxyde de potassium [French]; HSDB 1234; Potassio (idrossido di) [Italian]; Potassium (hydroxyde de) [French]; EINECS 215-181-3; UN1813; UN1814; EPA Pesticide Chemical Code 075602; WZH3C48M4T; CHEBI:32035; KOH; Potassium hydroxide, 1N solution in water; Potassium hydroxide, 1N solution in ethanol; Potassium hydroxide, pure, 8N solution in water; Potassio (idrossido di); Potassium hydroxide, ca. 85%, extra pure, flakes; Potassium (hydroxyde de); Potassium hydroxide, ca. 85%, ACS reagent, pellets; Potassium hydroxide, ca. 85%, for analysis, pellets; Potassium hydroxide [JAN]; Kaliumhydroxid; Aetzkali; Kalilauge; Potassium hydroxide [JAN:NF]; hydroxyl potassium; potasium hydroxide; potassium hydoxide; potassium hydroxid; potassium hyroxide; potassium hydorxide; Potassium-hydroxide; potassium -hydroxide; ACMC-20ajum; Potassium hydroxide (TN); Potassium Hydroxide Flakes; Potassium hydroxide, solid; Potassium hydroxide pellets; EC 215-181-3; Potassium hydroxide, solution; KSC174S0R; Potassium hydroxide on alumina; CHEMBL2103983; DTXSID5029633; CTK0H4908; Potassium hydroxide (JP17/NF); 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; LS-3211; KS-00000W24; Potassium hydroxide, pellet, ACS reagent; Potassium Hydroxide Pellets Reagent Grade; Potassium hydroxide, pellets, ACS reagent; SC-26695; 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%; FT-0645097; POTASSIUM HYDROXIDE REAGENT GRADE 1KG; C12568; D01168; Potassium hydroxide solution 45 wt. % in H2O; 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, BioXtra, >=85% KOH basis; Potassium hydroxide, ca. 50% solution in water; 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, solid [UN1813] [Corrosive]; Q132298; J-005928; Potassium hydroxide solution, 0.1 M in isopropanol; Potassium hydroxide, ACS reagent, >=85%, pellets; Potassium hydroxide, solid [UN1813] [Corrosive]; Potassium hydroxide, solution [UN1814] [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, 1N solution in ethanol, AcroSeal(R); Potassium hydroxide, pellets, Trace Metals Grade 99.97%; 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
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- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 57787
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-428152-2020-9-9-10:6:5 (download)
lumo-restricted.cube-428152-2020-9-9-10:6:5 (download)
mo_orbital_nwchemarrows.out-675853-2020-12-3-18:37:2 (download)
image_resset: api/image_reset/57787
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 143.900000 seconds (0 days 0 hours 2 minutes 23 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 57787
iupac = potassium;hydroxide cation
mformula = K1O1
inchi = InChI=1S/K.O
inchikey = RQPCXPDUSNVHSU-UHFFFAOYSA-N
esmiles = [O][K] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -674.487210 Hartrees
enthalpy correct.= 0.004274 Hartrees
entropy = 57.100 cal/mol-K
solvation energy = -72.045 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.055 kcal/mol
Honig cavity dispersion = 5.973 kcal/mol
ASA solvent accesible surface area = 238.918 Angstrom2
ASA solvent accesible volume = 308.461 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 = 57787
iupac = potassium;hydroxide cation
mformula = K1O1
InChI = InChI=1S/K.O
smiles = [O][K]
esmiles = [O][K] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1}
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
---------- 56.85 eV
-- -- -- -
----------
-- -- -- -
----------
----------
---- ----
----------
--- -- ---
----------
-- -- -- -
----------
---- ----
- - - - --
6 - - - -
8 - - - -
---------- LUMO= -7.73 eV
HOMO= -10.89 eV ++++ ++++
+++ ++ +++
++++++++++
-38.05 eV ++++++++++
spin eig occ ---------------------------- restricted -38.05 2.00 restricted -27.03 2.00 restricted -20.48 2.00 restricted -20.48 2.00 restricted -20.47 2.00 restricted -10.98 2.00 restricted -10.89 2.00 restricted -7.73 0.00 restricted -0.24 0.00 restricted 0.20 0.00 restricted 0.22 0.00 restricted 0.22 0.00 restricted 0.39 0.00 restricted 0.95 0.00 restricted 0.98 0.00 restricted 1.01 0.00 restricted 2.12 0.00 restricted 3.30 0.00 restricted 3.34 0.00 restricted 3.34 0.00 restricted 3.52 0.00 restricted 3.58 0.00 restricted 3.73 0.00 restricted 3.76 0.00 restricted 3.79 0.00 restricted 4.90 0.00 restricted 5.43 0.00 restricted 5.69 0.00 restricted 7.17 0.00 restricted 8.33 0.00 restricted 14.02 0.00 restricted 14.04 0.00 restricted 14.49 0.00 restricted 14.51 0.00 restricted 16.59 0.00 restricted 19.52 0.00 restricted 20.34 0.00 restricted 20.34 0.00 restricted 23.62 0.00 restricted 26.95 0.00 restricted 27.05 0.00 restricted 28.79 0.00 restricted 30.91 0.00 restricted 38.51 0.00 restricted 38.68 0.00 restricted 38.92 0.00 restricted 39.69 0.00 restricted 41.56 0.00 restricted 55.07 0.00 restricted 55.08 0.00 restricted 55.58 0.00 restricted 55.58 0.00 restricted 56.85 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 0.89 0.89 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 = 0.173 kcal/mol ( 0.000276) vibrational contribution to enthalpy correction = 0.609 kcal/mol ( 0.000971) vibrational contribution to Entropy = 3.078 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 = 0.000971 kcal/mol ( 0.609 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.085 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -674.487210 (-423247.111 kcal/mol)
- original gas Enthalpy = -674.482936 (-423244.429 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -674.482936 (-423244.429 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -674.483907 (-423245.038 kcal/mol, delta= -0.609)
- original gas Entropy = 0.000091 ( 57.100 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.107 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000086 ( 54.022 cal/mol-k,delta= -3.078)
- original gas Free Energy = -674.510066 (-423261.453 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -674.510069 (-423261.455 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -674.509574 (-423261.145 kcal/mol, delta= 0.309)
- original sol Free Energy = -674.624878 (-423333.499 kcal/mol)
- unadjusted DOS sol Free Energy = -674.624881 (-423333.501 kcal/mol)
- model DOS sol Free Energy = -674.624386 (-423333.190 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000969 kcal/mol ( 0.608 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.298 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -674.487210 (-423247.111 kcal/mol)
- original gas Enthalpy = -674.482936 (-423244.429 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -674.482937 (-423244.430 kcal/mol, delta= -0.001)
- model DOS gas Enthalpy = -674.483907 (-423245.038 kcal/mol, delta= -0.609)
- original gas Entropy = 0.000091 ( 57.100 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.320 cal/mol-k,delta= 0.220)
- model DOS gas Entropy = 0.000086 ( 54.022 cal/mol-k,delta= -3.078)
- original gas Free Energy = -674.510066 (-423261.453 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -674.510172 (-423261.520 kcal/mol, delta= -0.066)
- model DOS gas Free Energy = -674.509574 (-423261.145 kcal/mol, delta= 0.309)
- original sol Free Energy = -674.624878 (-423333.499 kcal/mol)
- unadjusted DOS sol Free Energy = -674.624983 (-423333.565 kcal/mol)
- model DOS sol Free Energy = -674.624386 (-423333.190 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000889 kcal/mol ( 0.558 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.108 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -674.487210 (-423247.111 kcal/mol)
- original gas Enthalpy = -674.482936 (-423244.429 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -674.483018 (-423244.480 kcal/mol, delta= -0.051)
- model DOS gas Enthalpy = -674.483907 (-423245.038 kcal/mol, delta= -0.609)
- original gas Entropy = 0.000091 ( 57.100 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000091 ( 57.130 cal/mol-k,delta= 0.030)
- model DOS gas Entropy = 0.000086 ( 54.022 cal/mol-k,delta= -3.078)
- original gas Free Energy = -674.510066 (-423261.453 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -674.510162 (-423261.514 kcal/mol, delta= -0.060)
- model DOS gas Free Energy = -674.509574 (-423261.145 kcal/mol, delta= 0.309)
- original sol Free Energy = -674.624878 (-423333.499 kcal/mol)
- unadjusted DOS sol Free Energy = -674.624974 (-423333.559 kcal/mol)
- model DOS sol Free Energy = -674.624386 (-423333.190 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 nan
2 0.000 nan
3 0.000 nan
4 0.000 nan
5 0.000 nan
6 121.310 nan
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
...
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rotatebonds
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xyzdata:
... xyz data ...
:xyzdata
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findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
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printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
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