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| 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 = [La] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} are: 53756
Use id=% instead of esmiles to print other entries.
mformula = La1
iupac = lanthanum cation
PubChem = 23926
PubChem LCSS = 23926
cas = 7439-91-0
synonyms = 7439-91-0; La; Lanthanum; lanthanum(2+); lantano; lanthane; Lanthan; UNII-6I3K30563S; 57La; MFCD00011066; 6I3K30563S; Lanthanum In Chloride; Lanthanum ion(2 ); Lanthanum, ion (La2 ); Lantan; lanthanum atom; Lanthanum, pieces; EINECS 231-099-0; lanthanum(2+) ion; lanthanum(II) cation; EC 231-099-0; KSC378I7R; DTXSID0064676; CHEBI:33336; CHEBI:37317; CTK2H8478; La(2+); FZLIPJUXYLNCLC-UHFFFAOYSA-N; 8796AF; AKOS024438058; La2; Lanthanum foil, 0.3mm (0.012in) thick; Lanthanum foil, 0.62mm (0.024in) thick; KS-00001179; Lanthanum, rod, 50mm, diameter 6.35mm, cast, 99%; Q26841224; Q27117102; Lanthanum sputtering target, 50.8mm dia x 1.59mm thick; Lanthanum sputtering target, 50.8mm dia x 3.18mm thick; Lanthanum sputtering target, 76.2mm dia x 1.59mm thick; Lanthanum sputtering target, 76.2mm dia x 3.18mm thick; Lanthanum, rod, 100mm, diameter 6.35mm, cast, 99%; Lanthanum, foil, 25x25mm, thickness 0.1mm, as rolled, 99%; Lanthanum, foil, 29x33mm, thickness 0.5mm, as rolled, 99%; Lanthanum, foil, 35x47mm, thickness 0.5mm, as rolled, 99%; Lanthanum, foil, 50x50mm, thickness 0.1mm, as rolled, 99%; Lanthanum, foil, 100x100mm, thickness 0.125mm, as rolled, 99%; Lanthanum, foil, 100x100mm, thickness 0.1mm, as rolled, 99%; Lanthanum, foil, 25x25mm, thickness 0.125mm, as rolled, 99%; Lanthanum, foil, 50x50mm, thickness 0.125mm, as rolled, 99%; Lanthanum, foil, thickness 1 mm, 99.9% (rare earth, metals basis); Lanthanum, ingot (under oil), 99.9% trace rare earth metals basis; Lanthanum, lump, 25 mm max. lump size, weight 100 g, purity 99%; Lanthanum, lump, 25 mm max. lump size, weight 20 g, purity 99%; Lanthanum, lump, 25 mm max. lump size, weight 50 g, purity 99%; Lanthanum, foil, not light tested, 100x100mm, thickness 0.025mm, as rolled, 99%; Lanthanum, foil, not light tested, 25x25mm, thickness 0.025mm, as rolled, 99%; Lanthanum, foil, not light tested, 50x50mm, thickness 0.025mm, as rolled, 99%; Lanthanum, powder, -40 mesh, under oil, 99.9% trace rare earth metals basis; Lanthanum, powder, 400 max. part. size (micron), weight 25 g, purity 99.9%; Lanthanum, powder, 400 max. part. size (micron), weight 50 g, purity 99.9%
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 = 53756
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-792815-2020-5-28-0:40:16 (download)
density.cube-792815-2020-5-28-0:40:16 (download)
homo-restricted.cube-792815-2020-5-28-0:40:16 (download)
image_resset: api/image_reset/53756
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 391.500000 seconds (0 days 0 hours 6 minutes 31 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 53756
iupac = lanthanum cation
mformula = La1
inchi = InChI=1S/La
inchikey = FZLIPJUXYLNCLC-UHFFFAOYSA-N
esmiles = [La] 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 = -1.576669 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 40.679 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
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 = 1
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 53756
iupac = lanthanum cation
mformula = La1
InChI = InChI=1S/La
smiles = [La]
esmiles = [La] 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
Eigevalue Spectra
HOMO= -9.30 eV ++++++++++ -9.30 eV
---- ----
-12.52 eV 6 - - - - LUMO= -12.52 eV
spin eig occ ---------------------------- restricted -9.30 2.00 restricted -10.01 0.00 restricted -10.02 0.00 restricted -12.51 0.00 restricted -12.52 0.00 restricted -12.52 0.00 restricted -12.52 0.00 restricted -12.52 0.00 restricted -12.52 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 = -1.576669 (-989.374 kcal/mol)
- original gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- original sol Free Energy = -1.593637 (-1000.023 kcal/mol)
- unadjusted DOS sol Free Energy = -1.593637 (-1000.023 kcal/mol)
- model DOS sol Free Energy = -1.593637 (-1000.023 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 = -1.576669 (-989.374 kcal/mol)
- original gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- original sol Free Energy = -1.593637 (-1000.023 kcal/mol)
- unadjusted DOS sol Free Energy = -1.593637 (-1000.023 kcal/mol)
- model DOS sol Free Energy = -1.593637 (-1000.023 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 = -1.576669 (-989.374 kcal/mol)
- original gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1.574310 (-987.894 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000065 ( 40.679 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -1.593637 (-1000.023 kcal/mol, delta= 0.000)
- original sol Free Energy = -1.593637 (-1000.023 kcal/mol)
- unadjusted DOS sol Free Energy = -1.593637 (-1000.023 kcal/mol)
- model DOS sol Free Energy = -1.593637 (-1000.023 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 = FZLIPJUXYLNCLC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
All requests to Arrows were successful.
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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