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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 = [Eu] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} mult{9} are: 78082
Use id=% instead of esmiles to print other entries.
mformula = Eu1
iupac = europium nonet radical cation
PubChem = 23981
PubChem LCSS = 23981
cas = 7440-53-1
synonyms = 7440-53-1; Eu; Europium; EUROPIUM ION; UNII-444W947O8O; EINECS 231-161-7; MFCD00010992; 444W947O8O; europio; europium atom; Europium ingot; Europium Dihydride; EUROPIUM [MI]; Europium (III) Hydride; EUROPIUM, ELEMENTAL; 63Eu; Ultra Thin Europium Nanofoil; DTXSID3064695; Europium Metal Organic Framework; Europium Metal-Organic Framework; CHEBI:32999; AMY22272; AKOS028110013; Europium foil, 1.0mm (0.04in) thick; Europium foil, 0.25mm (0.01in) thick; Europium rod, 9.52 mm (0.375in) dia; Q1396; Europium sputtering target, 50.8mm dia x 1.59mm thick; Europium sputtering target, 76.2mm dia x 1.59mm thick; Europium, powder, 1g, max. particle size 250micron, 99.9%; Europium, wire reel, 100mm, diameter 1.0mm, hard, 99.95%; Europium, wire reel, 200mm, diameter 1.0mm, hard, 99.95%; Europium, wire reel, 50mm, diameter 1.0mm, hard, 99.95%; Europium, foil, 25x25mm, thickness 0.1mm, as rolled, 99.95%; Europium, foil, 50x50mm, thickness 0.1mm, as rolled, 99.95%
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 = 78082
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-507572-2023-7-6-14:37:2 (download)
lumo-alpha.cube-507572-2023-7-6-14:37:2 (download)
density.cube-507572-2023-7-6-14:37:2 (download)
homo-alpha.cube-507572-2023-7-6-14:37:2 (download)
homo-beta.cube-507572-2023-7-6-14:37:2 (download)
image_resset: api/image_reset/78082
Calculation performed by Eric Bylaska - arrow15.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 5788.500000 seconds (0 days 1 hours 36 minutes 28 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78082
iupac = europium nonet radical cation
mformula = Eu1
inchi = InChI=1S/Eu
inchikey = OGPBJKLSAFTDLK-UHFFFAOYSA-N
esmiles = [Eu] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} mult{9}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 1 9
energy = -102.750706 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 40.966 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 = 78082
iupac = europium nonet radical cation
mformula = Eu1
InChI = InChI=1S/Eu
smiles = [Eu]
esmiles = [Eu] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{1} mult{9}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 1
mult = 9
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- -6.03 eV
--- -- --- -7.02 eV 6 - - - -
----------LUMO= -8.43 eV
- - - - --LUMO= -9.77 eV
HOMO= -9.88 eV+++ ++ +++
+++ ++ +++
++++++++++
++++++++++
HOMO= -32.63 eV+++ ++ +++
+++ ++ +++
-54.96 eV++++++++++
-58.49 eV++++++++++
spin eig occ ---------------------------- alpha -9.88 1.00 alpha -10.68 1.00 alpha -10.80 1.00 alpha -10.86 1.00 alpha -10.92 1.00 alpha -11.45 1.00 alpha -12.58 1.00 alpha -13.27 1.00 alpha -35.72 1.00 alpha -35.77 1.00 alpha -35.88 1.00 alpha -58.49 1.00 alpha -7.02 0.00 alpha -7.07 0.00 alpha -7.14 0.00 alpha -9.39 0.00 alpha -9.42 0.00 alpha -9.66 0.00 alpha -9.75 0.00 alpha -9.77 0.00 beta -32.63 1.00 beta -32.74 1.00 beta -33.05 1.00 beta -54.96 1.00 beta -6.03 0.00 beta -7.03 0.00 beta -7.20 0.00 beta -7.49 0.00 beta -7.54 0.00 beta -7.56 0.00 beta -7.57 0.00 beta -8.43 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 = -102.750706 (-64477.041 kcal/mol)
- original gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- original gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- original sol Free Energy = -102.767811 (-64487.775 kcal/mol)
- unadjusted DOS sol Free Energy = -102.767811 (-64487.775 kcal/mol)
- model DOS sol Free Energy = -102.767811 (-64487.775 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 = -102.750706 (-64477.041 kcal/mol)
- original gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- original gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- original sol Free Energy = -102.767811 (-64487.775 kcal/mol)
- unadjusted DOS sol Free Energy = -102.767811 (-64487.775 kcal/mol)
- model DOS sol Free Energy = -102.767811 (-64487.775 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 = -102.750706 (-64477.041 kcal/mol)
- original gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -102.748347 (-64475.561 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000065 ( 40.966 cal/mol-k,delta= 0.000)
- original gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -102.767811 (-64487.775 kcal/mol, delta= 0.000)
- original sol Free Energy = -102.767811 (-64487.775 kcal/mol)
- unadjusted DOS sol Free Energy = -102.767811 (-64487.775 kcal/mol)
- model DOS sol Free Energy = -102.767811 (-64487.775 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 = OGPBJKLSAFTDLK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
11224 -117.808 -119.218 -122.572 -23.748 -146.320 AB + C --> AC + B "[Eu] ^{1} + FN(F)F --> F[Eu] ^{1} + F[N]F"
2717 -1464.626 -1464.925 -1467.750 0.000 -1467.750 AB + C --> AC + B "[Eu] ^{1} theory{pspw4} + ClN(Cl)Cl theory{pspw4} --> Cl[Eu] ^{1} theory{pspw4} + Cl[N]Cl theory{pspw4}"
2711 -1461.973 -1462.821 -1465.908 0.000 -1465.908 AB + C --> AC + B "[Eu] ^{1} theory{pspw4} + FN(F)F theory{pspw4} --> F[Eu] ^{1} theory{pspw4} + F[N]F 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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