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
| 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 = [Li] theory{dft} xc{lda} basis{Def2-TZVPD} solvation_type{COSMO} ^{0} mult{2} are: 66907
Use id=% instead of esmiles to print other entries.
mformula = Li1
iupac = lithium doublet radical
PubChem = 3028194
PubChem LCSS = 3028194
cas = 7439-93-2
kegg = C15473 D08133
synonyms = 7439-93-2; Li; Lithium; litio; CHEBI:30145; MFCD00134051; Litium; Lithium, 99+%, granular, dry; 3Li; monolithium; Lithium standard solution, for AAS, 1 mg-ml Li in 2% HCl; Hydrure de lithium [French]; Lithium ribbon; Lithium rod; HSDB 549; Lithium granules; EINECS 231-484-3; UN1414; UN2805; Normothymin-E (TN); Epitope ID:114079; Lithium, 99%, low sodium; Lithium, 99%, high sodium; CHEMBL2146126; DTXSID5036761; 7321AH; AKOS015833388; AKOS015902481; Lithium wire, 3.2mm (0.125in) dia; Lithium granules, 1-6mm (0.04-0.2in); Lithium, granular, 99% trace metals basis; FT-0627905; C15473; D08133; EC 231-484-3; Lithium hydride [UN1414] [Dangerous when wet]; Lithium, shot, 99%, 4-16 mesh, in mineral oil; Lithium, wire, diam. 3.2 mm, in mineral oil, >=98%; Lithium, ~25 wt % dispersion in mineral oil, high sodium; Lithium, AAS standard solution, Specpure?, Li 1000?g/ml; Lithium, ingot, diam. 5.7 cm, 99.9% trace metals basis; Lithium, rod, diam. 12.7 mm, 99.9% trace metals basis; Lithium foil, 0.75mm (0.03in) thick x 19mm (0.75in) wide; Lithium hydride, fused solid [UN2805] [Dangerous when wet]; Lithium ingot, 5.7cm (2.2in) dia x 8.6cm (3.4in) long; Lithium, Oil based standard solution, Specpure, Li 5000g/g; Lithium, plasma standard solution, Specpure?, Li 10,000?g/ml; Lithium, plasma standard solution, Specpure?, Li 1000?g/ml; Lithium, rod, 12.7 mm diameter, length 165 mm, purity 99%; Lithium, rod, 12.7 mm diameter, length 200 mm, purity 99%; Lithium, foil, 25x100mm, thickness 0.6mm, as rolled, 99.9%; Lithium, Oil based standard solution, Specpure(R), Li 1000?g/g; Lithium, foil, thickness 0.6 mm, size 25 x 300 mm, purity 99.9%; Lithium, Ion chromatography standard solution, Specpure, Li+ 1000?g/ml; Lithium, wire (in mineral oil), diam. 3.2 mm, 99.9% trace metals basis; Lithium, foil, not light tested, 38x200mm, thickness 0.20mm, as rolled, 99.9%; Lithium, foil, not light tested, 38x500mm, thickness 0.20mm, as rolled, 99.9%; Lithium, foil, not light tested, 45x200mm, thickness 0.12mm, as rolled, 99.9%; Lithium, granular, 4-10 mesh particle size, high sodium, 99% (metals basis); Lithium, ribbon, thickness x W 0.38 mm x 23 mm, 99.9% trace metals basis; Lithium, ribbon, thickness x W 0.75 mm x 19 mm, 99.9% trace metals basis; Lithium, ribbon, thickness x W 0.75 mm x 45 mm, 99.9% trace metals basis; Lithium, ribbon, thickness x W 1.5 mm x 100 mm, 99.9% 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 = 66907
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-869921-2021-11-21-9:56:31 (download)
homo-beta.cube-869921-2021-11-21-9:56:31 (download)
lumo-alpha.cube-869921-2021-11-21-9:56:31 (download)
lumo-beta.cube-869921-2021-11-21-9:56:31 (download)
mo_orbital_nwchemarrows-2021-12-9-12-15-135662.out-94259-2021-12-9-18:37:2 (download)
image_resset: api/image_reset/66907
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 35.500000 seconds (0 days 0 hours 0 minutes 35 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 66907
iupac = lithium doublet radical
mformula = Li1
inchi = InChI=1S/Li
inchikey = WHXSMMKQMYFTQS-UHFFFAOYSA-N
esmiles = [Li] theory{dft} xc{lda} basis{Def2-TZVPD} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = lda
basis = Def2-TZVPD
charge,mult = 0 2
energy = -7.343802 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 31.784 cal/mol-K
solvation energy = 1.503 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.503 kcal/mol
Honig cavity dispersion = 3.217 kcal/mol
ASA solvent accesible surface area = 128.680 Angstrom2
ASA solvent accesible volume = 137.258 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 = 66907
iupac = lithium doublet radical
mformula = Li1
InChI = InChI=1S/Li
smiles = [Li]
esmiles = [Li] theory{dft} xc{lda} basis{Def2-TZVPD} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = lda
basis = Def2-TZVPD
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 35.87 eV ---------- 36.49 eV
--- -- --- --- -- ---
----------
-- -- -- - --- -- ---
--- -- ---LUMO= -1.28 eV --- -- ---
HOMO= -3.16 eV++++++++++ ----------LUMO= -2.09 eV
-51.01 eV++++++++++ HOMO= -50.80 eV++++++++++
spin eig occ ---------------------------- alpha -51.01 1.00 alpha -3.16 1.00 alpha -1.28 0.00 alpha -1.28 0.00 alpha -1.28 0.00 alpha 1.09 0.00 alpha 1.09 0.00 alpha 1.09 0.00 alpha 1.43 0.00 alpha 12.60 0.00 alpha 12.60 0.00 alpha 12.60 0.00 alpha 35.87 0.00 beta -50.80 1.00 beta -2.09 0.00 beta -0.52 0.00 beta -0.52 0.00 beta -0.52 0.00 beta 1.56 0.00 beta 1.56 0.00 beta 1.56 0.00 beta 2.07 0.00 beta 13.37 0.00 beta 13.37 0.00 beta 13.37 0.00 beta 36.49 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 = -7.343802 (-4608.305 kcal/mol)
- original gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- original gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- original sol Free Energy = -7.354149 (-4614.798 kcal/mol)
- unadjusted DOS sol Free Energy = -7.354149 (-4614.798 kcal/mol)
- model DOS sol Free Energy = -7.354149 (-4614.798 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 = -7.343802 (-4608.305 kcal/mol)
- original gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- original gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- original sol Free Energy = -7.354149 (-4614.798 kcal/mol)
- unadjusted DOS sol Free Energy = -7.354149 (-4614.798 kcal/mol)
- model DOS sol Free Energy = -7.354149 (-4614.798 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 = -7.343802 (-4608.305 kcal/mol)
- original gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -7.341443 (-4606.825 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000051 ( 31.784 cal/mol-k,delta= 0.000)
- original gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -7.356545 (-4616.302 kcal/mol, delta= 0.000)
- original sol Free Energy = -7.354149 (-4614.798 kcal/mol)
- unadjusted DOS sol Free Energy = -7.354149 (-4614.798 kcal/mol)
- model DOS sol Free Energy = -7.354149 (-4614.798 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 = WHXSMMKQMYFTQS-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
12909 58.283 57.156 52.082 19.858 71.940 AB --> A + B "[LiH] --> [Li] + [H]"
12908 58.283 57.156 52.082 19.858 71.940 AB --> A + B "[LiH] --> [Li] + [H]"
9252 20.279 21.167 16.311 6.041 22.351 AB --> A + B "[Li][Li] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{b3lyp} basis{Def2-TZVPD}"
9231 20.060 20.948 16.097 5.629 21.726 AB --> A + B "[Li][Li] xc{blyp} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{blyp} basis{Def2-TZVPD}"
9214 18.946 19.834 14.989 6.448 21.437 AB --> A + B "[Li][Li] xc{pbe0} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{pbe0} basis{Def2-TZVPD}"
9201 19.691 20.579 15.735 6.048 21.783 AB --> A + B "[Li][Li] xc{pbe} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{pbe} basis{Def2-TZVPD}"
9179 23.267 24.154 19.301 5.990 25.291 AB --> A + B "[Li][Li] xc{lda} basis{Def2-TZVPD} --> 2 [Li] mult{2} xc{lda} basis{Def2-TZVPD}"
9160 22.183 23.071 18.210 0.000 18.210 AB --> A + B "[Li][Li] theory{pspw4} xc{b3lyp} --> 2 [Li] mult{2} theory{pspw4} xc{b3lyp}"
9159 21.902 22.790 17.928 0.000 17.928 AB --> A + B "[Li][Li] theory{pspw} xc{b3lyp} --> 2 [Li] mult{2} theory{pspw} xc{b3lyp}"
9123 22.810 23.697 18.836 0.000 18.836 AB --> A + B "[Li][Li] theory{pspw4} xc{blyp} --> 2 [Li] mult{2} theory{pspw4} xc{blyp}"
9122 22.824 23.712 18.851 0.000 18.851 AB --> A + B "[Li][Li] theory{pspw} xc{blyp} --> 2 [Li] mult{2} theory{pspw} xc{blyp}"
9121 20.460 21.347 16.486 5.462 21.948 AB --> A + B "[Li][Li] xc{blyp} --> 2 [Li] mult{2} xc{blyp}"
9084 18.874 19.761 14.921 0.000 14.921 AB --> A + B "[Li][Li] theory{pspw4} xc{pbe0} --> 2 [Li] mult{2} theory{pspw4} xc{pbe0}"
9083 18.548 19.436 14.580 0.000 14.580 AB --> A + B "[Li][Li] theory{pspw} xc{pbe0} --> 2 [Li] mult{2} theory{pspw} xc{pbe0}"
9082 19.244 20.132 15.283 6.419 21.702 AB --> A + B "[Li][Li] xc{pbe0} --> 2 [Li] mult{2} xc{pbe0}"
9040 19.755 20.642 15.794 0.000 15.794 AB --> A + B "[Li][Li] theory{pspw} xc{pbe} --> 2 [Li] mult{2} theory{pspw} xc{pbe}"
9039 19.963 20.851 16.002 5.979 21.980 AB --> A + B "[Li][Li] xc{pbe} --> 2 [Li] mult{2} xc{pbe}"
8992 23.650 24.537 19.678 0.000 19.678 AB --> A + B "[Li][Li] theory{pspw4} xc{lda} --> 2 [Li] mult{2} theory{pspw4} xc{lda}"
8991 23.667 24.555 19.696 0.000 19.696 AB --> A + B "[Li][Li] theory{pspw} xc{lda} --> 2 [Li] mult{2} theory{pspw} xc{lda}"
8990 23.568 24.456 19.595 5.842 25.437 AB --> A + B "[Li][Li] xc{lda} --> 2 [Li] mult{2} xc{lda}"
8986 20.705 21.593 16.731 5.922 22.653 AB --> A + B "[Li][Li] xc{b3lyp} --> 2 [Li] mult{2} xc{b3lyp}"
8970 19.738 20.626 15.778 0.000 15.778 AB --> A + B "[Li][Li] theory{pspw4} xc{pbe} --> 2 [Li] mult{2} theory{pspw4} xc{pbe}"
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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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