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
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The id(s) for emsiles = [K] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} are: 44766
Use id=% instead of esmiles to print other entries.
mformula = K1
iupac = potassium cation
PubChem = 5462222
PubChem LCSS = 5462222
cas = 7440-09-7
synonyms = Potassium; Kalium; 7440-09-7; Potassium, metal; Potassium, (liquid alloy); HSDB 698; EINECS 231-119-8; UN2257; MFCD00133776; monopotassium; potasio; mono-potassium; potassium atom; Potassium cubes; Potassium, solid; ACMC-20ajva; POTASSIUM SODIDE; UNII-RWP5GA015D; AC1NUW84; Potassium, SAJ first grade; RWP5GA015D; Potassium hydride, in paraffin; DTXSID9049748; CHEBI:26216; CTK2H8072; KS-00000YMK; ZLMJMSJWJFRBEC-UHFFFAOYSA-N; Potassium, chunks, in mineral oil; MFCD00011357; AKOS028109834; DB01345; OR16413; RP18218; RTR-024026; TRA-0206905; AN-22335; IN001879; IN014837; LS-118338; Potassium [UN2257] [Dangerous when wet]; FT-0627093; FT-0695235; Potassium [UN2257] [Dangerous when wet]; Potassium, ingot, 99.95% trace metals basis; CHROMIUM POTASSIUM SULFATE, REAGENT (ACS); Potassium hydride, 30 wt % dispersion in mineral oil; I14-115225; Potassium, AAS standard solution, Specpure, K 1000g/ml; Potassium, rod, diam. 25 mm, 99.5%, in mineral oil; Potassium, chunks (in mineral oil), 98% trace metals basis; Potassium, plasma standard solution, Specpure, K 1000g/ml; Potassium, Oil based standard solution, Specpure, K 1000 g/g; Potassium, Oil based standard solution, Specpure, K 5000g/g; Potassium, plasma standard solution, Specpure, K 10,000g/ml; Potassium, Ion chromatography standard solution, Specpure, K+ 1000?g/ml; 31079-13-7; 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):
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 44766
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows.out-248028-2020-1-17-20:37:1 (download)
image_resset: api/image_reset/44766
Calculation performed by WE34304
Numbers of cpus used for calculation = 4
Calculation walltime = 283.500000 seconds (0 days 0 hours 4 minutes 43 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44766
iupac = potassium cation
mformula = K1
inchi = InChI=1S/K
inchikey = ZLMJMSJWJFRBEC-UHFFFAOYSA-N
esmiles = [K] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 1 1
energy = 0.000000 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 = 44766
iupac = potassium cation
mformula = K1
InChI = InChI=1S/K
smiles = [K]
esmiles = [K] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
+----------------------------------------+ | 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 = 0.000000 ( 0.000 kcal/mol)
- original gas Enthalpy = 0.002359 ( 1.480 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = 0.002359 ( 1.480 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = 0.002359 ( 1.480 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 = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- original sol Free Energy = -0.015170 ( -9.519 kcal/mol)
- unadjusted DOS sol Free Energy = -0.015170 ( -9.519 kcal/mol)
- model DOS sol Free Energy = -0.015170 ( -9.519 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 = 0.000000 ( 0.000 kcal/mol)
- original gas Enthalpy = 0.002359 ( 1.480 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = 0.002359 ( 1.480 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = 0.002359 ( 1.480 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 = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- original sol Free Energy = -0.015170 ( -9.519 kcal/mol)
- unadjusted DOS sol Free Energy = -0.015170 ( -9.519 kcal/mol)
- model DOS sol Free Energy = -0.015170 ( -9.519 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 = 0.000000 ( 0.000 kcal/mol)
- original gas Enthalpy = 0.002359 ( 1.480 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = 0.002359 ( 1.480 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = 0.002359 ( 1.480 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 = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -0.015170 ( -9.519 kcal/mol, delta= 0.000)
- original sol Free Energy = -0.015170 ( -9.519 kcal/mol)
- unadjusted DOS sol Free Energy = -0.015170 ( -9.519 kcal/mol)
- model DOS sol Free Energy = -0.015170 ( -9.519 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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