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The id(s) for emsiles = [K] theory{pspw} xc{blyp} basis{100.0 Ry} solvation_type{None} ^{0} mult{2} are: 66806
Use id=% instead of esmiles to print other entries.
mformula = K1
iupac = potassium doublet radical
PubChem = 5462222
PubChem LCSS = 5462222
cas = 7440-09-7
synonyms = 7440-09-7; K; Potassium; Kalium; MFCD00133776; Potassium, metal; Potassium, 98%, chunks, in mineral oil; monopotassium; potasio; mono-potassium; potassium atom; Potassium cubes; Potassium metal; Potassium, solid; Potassium, 2N+; Potassium, elemental; ACMC-20ajva; Potassium, SAJ first grade; Potassium hydride, in paraffin; DTXSID9049748; CHEBI:26216; Potassium, chunks, in mineral oil; Potassium metal, cubes in mineral oil; AKOS028109834; DB14500; Q703; FT-0627093; FT-0695235; Potassium, ingot, 99.95% trace metals basis; Potassium hydride, 30 wt % dispersion in mineral oil; Potassium, rod, diam. 25 mm, 99.5%, in mineral oil; Potassium, solid, 99.95% trace metals basis, ampoule; Potassium, AAS standard solution, Specpure?, K 1000?g/ml; Potassium, chunks (in mineral oil), 98% trace metals basis; Potassium, plasma standard solution, Specpure?, K 1000?g/ml; Potassium standard solution, for AAS, 1 mg-ml K in 2-5% HNO3; Potassium, Oil based standard solution, Specpure, K 1000 ?g/g; Potassium, Oil based standard solution, Specpure?, K 5000?g/g; Potassium, plasma standard solution, Specpure?, K 10,000?g/ml; Potassium, Ion chromatography standard solution, Specpure, K+ 1000?g/ml; Potassium, cubes (in mineral oil), L x W x H 40 mm x 30 mm x 20 mm, 99.5% trace metals basis
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 = 66806
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-615696-2021-11-20-22:53:19 (download)
homo-alpha.cube-615696-2021-11-20-22:53:19 (download)
homo-beta.cube-615696-2021-11-20-22:53:19 (download)
lumo-alpha.cube-615696-2021-11-20-22:53:19 (download)
lumo-beta.cube-615696-2021-11-20-22:53:19 (download)
image_resset: api/image_reset/66806
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 89.500000 seconds (0 days 0 hours 1 minutes 29 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 66806
iupac = potassium doublet radical
mformula = K1
inchi = InChI=1S/K
inchikey = ZLMJMSJWJFRBEC-UHFFFAOYSA-N
esmiles = [K] theory{pspw} xc{blyp} basis{100.0 Ry} solvation_type{None} ^{0} mult{2}
calculation_type = ov
theory = pspw
xc = blyp
basis = 100.0 Ry
charge,mult = 0 2
energy = -1.728624 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 36.892 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.942 kcal/mol
Honig cavity dispersion = 5.411 kcal/mol
ASA solvent accesible surface area = 216.424 Angstrom2
ASA solvent accesible volume = 299.387 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 1
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 66806
iupac = potassium doublet radical
mformula = K1
InChI = InChI=1S/K
smiles = [K]
esmiles = [K] theory{pspw} xc{blyp} basis{100.0 Ry} solvation_type{None} ^{0} mult{2}
theory = pspw
xc = blyp
basis = 100.0 Ry
charge = 0
mult = 2
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
--- -- --- 0.87 eV
---------- 0.43 eV
--- -- ---
----------
--- -- ---
----------
--- -- ---LUMO= -0.66 eV
-1.93 eV----------LUMO= -1.93 eV
HOMO= -2.33 eV++++++++++
spin eig occ ---------------------------- alpha -2.33 1.00 alpha 0.43 0.00 alpha 0.20 0.00 alpha 0.20 0.00 alpha 0.20 0.00 alpha -0.46 0.00 alpha -0.66 0.00 alpha -0.66 0.00 alpha -0.66 0.00 beta 0.87 0.00 beta 0.87 0.00 beta 0.87 0.00 beta 0.08 0.00 beta -0.03 0.00 beta -0.03 0.00 beta -0.04 0.00 beta -1.93 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 3 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = -3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 0.00 0.00 0.00 50.00 0.00 0.00 0.00 100.00 0.00 0.00 0.00 Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Temperature= 298.15 zero-point correction to energy = 0.000 kcal/mol ( 0.000000) vibrational contribution to enthalpy correction = 0.000 kcal/mol ( 0.000000) vibrational contribution to Entropy = 0.000 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 = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1.728624 (-1084.728 kcal/mol)
- original gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- original sol Free Energy = -1.743794 (-1094.247 kcal/mol)
- unadjusted DOS sol Free Energy = -1.743794 (-1094.247 kcal/mol)
- model DOS sol Free Energy = -1.743794 (-1094.247 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1.728624 (-1084.728 kcal/mol)
- original gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- original sol Free Energy = -1.743794 (-1094.247 kcal/mol)
- unadjusted DOS sol Free Energy = -1.743794 (-1094.247 kcal/mol)
- model DOS sol Free Energy = -1.743794 (-1094.247 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1.728624 (-1084.728 kcal/mol)
- original gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1.726265 (-1083.248 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000059 ( 36.892 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -1.743794 (-1094.247 kcal/mol, delta= 0.000)
- original sol Free Energy = -1.743794 (-1094.247 kcal/mol)
- unadjusted DOS sol Free Energy = -1.743794 (-1094.247 kcal/mol)
- model DOS sol Free Energy = -1.743794 (-1094.247 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.000
2 0.000 0.000
3 0.000 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZLMJMSJWJFRBEC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20575 -24.379 -25.774 -29.866 0.000 -29.866 AB + C --> AC + B "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
12879 -23.232 -24.652 -28.334 0.000 -28.334 AB + C --> AC + B "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
9265 12.894 13.781 8.884 0.000 8.884 AB --> A + B "[K][K] theory{pspw4} xc{b3lyp} --> 2 [K] theory{pspw4} xc{b3lyp}"
9264 11.868 12.756 7.842 0.000 7.842 AB --> A + B "[K][K] theory{pspw} xc{b3lyp} --> 2 [K] theory{pspw} xc{b3lyp}"
9263 11.498 12.387 7.474 4.894 12.368 AB --> A + B "[K][K] xc{b3lyp} basis{Def2-TZVPD} --> 2 [K] xc{b3lyp} basis{Def2-TZVPD}"
9262 11.587 12.475 7.560 4.836 12.396 AB --> A + B "[K][K] xc{b3lyp} --> 2 [K] xc{b3lyp}"
9237 12.173 13.061 8.156 3.981 12.137 AB --> A + B "[K][K] xc{blyp} basis{Def2-TZVPD} --> 2 [K] xc{blyp} basis{Def2-TZVPD}"
9220 11.493 12.381 7.480 6.908 14.388 AB --> A + B "[K][K] xc{pbe0} basis{Def2-TZVPD} --> 2 [K] xc{pbe0} basis{Def2-TZVPD}"
9207 13.204 14.091 9.188 5.660 14.848 AB --> A + B "[K][K] xc{pbe} basis{Def2-TZVPD} --> 2 [K] xc{pbe} basis{Def2-TZVPD}"
9188 15.199 16.087 11.147 4.855 16.002 AB --> A + B "[K][K] xc{lda} basis{Def2-TZVPD} --> 2 [K] xc{lda} basis{Def2-TZVPD}"
9143 14.683 15.570 10.661 0.000 10.661 AB --> A + B "[K][K] theory{pspw4} xc{blyp} --> 2 [K] theory{pspw4} xc{blyp}"
9142 14.720 15.607 10.699 0.000 10.699 AB --> A + B "[K][K] theory{pspw} xc{blyp} --> 2 [K] theory{pspw} xc{blyp}"
9141 12.245 13.133 8.224 3.953 12.177 AB --> A + B "[K][K] xc{blyp} --> 2 [K] xc{blyp}"
9100 10.786 11.673 6.789 0.000 6.789 AB --> A + B "[K][K] theory{pspw4} xc{pbe0} --> 2 [K] theory{pspw4} xc{pbe0}"
9099 9.733 10.621 5.720 0.000 5.720 AB --> A + B "[K][K] theory{pspw} xc{pbe0} --> 2 [K] theory{pspw} xc{pbe0}"
9098 11.640 12.528 7.626 6.779 14.405 AB --> A + B "[K][K] xc{pbe0} --> 2 [K] xc{pbe0}"
9071 12.824 13.711 8.807 0.000 8.807 AB --> A + B "[K][K] theory{pspw4} xc{pbe} --> 2 [K] theory{pspw4} xc{pbe}"
9070 12.872 13.760 8.857 0.000 8.857 AB --> A + B "[K][K] theory{pspw} xc{pbe} --> 2 [K] theory{pspw} xc{pbe}"
9069 13.356 14.244 9.338 5.541 14.879 AB --> A + B "[K][K] xc{pbe} --> 2 [K] xc{pbe}"
9018 15.180 16.067 11.114 0.000 11.114 AB --> A + B "[K][K] theory{pspw4} xc{lda} --> 2 [K] theory{pspw4} xc{lda}"
9017 15.216 16.104 11.151 0.000 11.151 AB --> A + B "[K][K] theory{pspw} xc{lda} --> 2 [K] theory{pspw} xc{lda}"
9016 15.326 16.214 11.262 4.700 15.962 AB --> A + B "[K][K] xc{lda} --> 2 [K] xc{lda}"
7016 -37.707 -39.251 -42.869 -32.586 -75.455 AB + C --> AC + B "[K] + ClC(Cl)(Cl)Cl --> Cl[K] + Cl[C](Cl)Cl"
7003 -24.380 -25.791 -29.896 0.000 -29.896 AB + C --> AC + B "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
7002 -23.234 -24.668 -28.367 0.000 -28.367 AB + C --> AC + B "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
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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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