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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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 = O=[Ho] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{3} are: 73506
Use id=% instead of esmiles to print other entries.
mformula = Ho1O1
iupac = O=[Ho] triplet radical cation
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
- Google Structure Search
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 73506
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-798587-2022-5-7-21:37:51 (download)
homo-beta.cube-798587-2022-5-7-21:37:51 (download)
lumo-alpha.cube-798587-2022-5-7-21:37:51 (download)
lumo-beta.cube-798587-2022-5-7-21:37:51 (download)
mo_orbital_tifany-169244.out00-342841-2022-9-15-20:44:45 (download)
image_resset: api/image_reset/73506
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 4506.500000 seconds (0 days 1 hours 15 minutes 6 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73506
iupac = O=[Ho] triplet radical cation
mformula = Ho1O1
inchi = InChI=1S/Ho.O
inchikey = DLEZKZIXIQFBTK-UHFFFAOYSA-N
esmiles = O=[Ho] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{3}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 1 3
energy = -1023.416213 Hartrees
enthalpy correct.= 0.005059 Hartrees
entropy = 56.381 cal/mol-K
solvation energy = -103.270 kcal/mol solvation_type = COSMO
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 = 2
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Ho1 O2 1.80429
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73506
iupac = O=[Ho] triplet radical cation
mformula = Ho1O1
InChI = InChI=1S/Ho.O
smiles = O=[Ho]
esmiles = O=[Ho] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{3}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 1
mult = 3
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 65.60 eV ---- ---- 65.73 eV
---------- ----------
---- ----
--- -- --- ----------
---- ---- ---- ----
----------
-- -- -- - --- -- ---
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
---------- ----------
---- ----
- - - - -- --- -- ---
--- -- --- --- -- ---
---- ---- ----------
---- ---- --- -- ---
---- ---- ---- ----
-- -- -- - -- -- -- -
---------- ----------
---------- ----------
-- -- -- - -- -- -- -
---- ---- ---- ----
-- -- -- - --- -- ---
---- ---- --- -- ---
---------- --- -- ---
6 - - - - 6 - - - -
--- -- --- ----------
--- -- ---LUMO= -3.98 eV
----------LUMO= -5.83HOMO= -5.63 eV+++ ++ +++
HOMO= -6.63 eV7 + + + + ++ ++ ++ +
++++ ++++
++++++++++ ++++++++++
++++ ++++ ++++ ++++
-28.50 eV++++++++++ -28.20 eV++++++++++
spin eig occ ---------------------------- alpha -51.99 1.00 alpha -28.50 1.00 alpha -27.23 1.00 alpha -27.21 1.00 alpha -20.18 1.00 alpha -8.66 1.00 alpha -8.57 1.00 alpha -7.97 1.00 alpha -7.51 1.00 alpha -7.36 1.00 alpha -7.18 1.00 alpha -6.76 1.00 alpha -6.70 1.00 alpha -6.63 1.00 alpha -5.83 0.00 alpha -2.13 0.00 alpha -0.68 0.00 alpha -0.64 0.00 alpha 0.22 0.00 alpha 0.23 0.00 alpha 0.57 0.00 alpha 1.07 0.00 alpha 1.28 0.00 alpha 1.30 0.00 alpha 2.52 0.00 alpha 4.77 0.00 alpha 4.77 0.00 alpha 5.25 0.00 alpha 6.05 0.00 alpha 6.06 0.00 alpha 6.26 0.00 alpha 8.12 0.00 alpha 8.18 0.00 alpha 9.35 0.00 alpha 9.36 0.00 alpha 9.52 0.00 alpha 10.51 0.00 alpha 14.07 0.00 alpha 16.45 0.00 alpha 19.50 0.00 alpha 19.55 0.00 alpha 20.06 0.00 alpha 20.15 0.00 alpha 21.84 0.00 alpha 21.87 0.00 alpha 22.53 0.00 alpha 22.56 0.00 alpha 24.40 0.00 alpha 25.93 0.00 alpha 27.17 0.00 alpha 27.18 0.00 alpha 27.54 0.00 alpha 28.24 0.00 alpha 28.29 0.00 alpha 28.69 0.00 alpha 29.95 0.00 alpha 29.97 0.00 alpha 37.01 0.00 alpha 38.62 0.00 alpha 38.62 0.00 alpha 43.10 0.00 alpha 44.37 0.00 alpha 44.38 0.00 alpha 49.18 0.00 alpha 49.18 0.00 alpha 49.21 0.00 alpha 49.23 0.00 alpha 52.84 0.00 alpha 52.86 0.00 alpha 55.73 0.00 alpha 56.91 0.00 alpha 56.92 0.00 alpha 63.57 0.00 alpha 65.55 0.00 alpha 65.60 0.00 beta -50.97 1.00 beta -28.20 1.00 beta -26.37 1.00 beta -26.34 1.00 beta -20.47 1.00 beta -8.16 1.00 beta -7.61 1.00 beta -7.58 1.00 beta -6.41 1.00 beta -5.92 1.00 beta -5.77 1.00 beta -5.63 1.00 beta -3.98 0.00 beta -3.93 0.00 beta -3.61 0.00 beta -2.06 0.00 beta -0.39 0.00 beta -0.36 0.00 beta 0.35 0.00 beta 0.36 0.00 beta 0.45 0.00 beta 1.07 0.00 beta 1.42 0.00 beta 1.43 0.00 beta 2.44 0.00 beta 4.76 0.00 beta 4.76 0.00 beta 5.08 0.00 beta 6.16 0.00 beta 6.16 0.00 beta 6.19 0.00 beta 8.30 0.00 beta 8.36 0.00 beta 9.44 0.00 beta 9.45 0.00 beta 9.56 0.00 beta 10.42 0.00 beta 14.00 0.00 beta 16.46 0.00 beta 19.67 0.00 beta 19.74 0.00 beta 20.23 0.00 beta 20.51 0.00 beta 22.01 0.00 beta 22.04 0.00 beta 22.75 0.00 beta 22.79 0.00 beta 24.03 0.00 beta 25.81 0.00 beta 27.14 0.00 beta 27.15 0.00 beta 27.30 0.00 beta 28.58 0.00 beta 28.62 0.00 beta 28.71 0.00 beta 30.17 0.00 beta 30.18 0.00 beta 36.84 0.00 beta 38.61 0.00 beta 38.62 0.00 beta 43.22 0.00 beta 44.09 0.00 beta 44.10 0.00 beta 49.28 0.00 beta 49.32 0.00 beta 49.33 0.00 beta 49.41 0.00 beta 52.95 0.00 beta 52.97 0.00 beta 55.63 0.00 beta 57.32 0.00 beta 57.33 0.00 beta 63.60 0.00 beta 65.69 0.00 beta 65.73 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 0.00 1.00 50.00 1.00 0.00 1.00 100.00 1.00 0.00 1.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 1.037 kcal/mol ( 0.001653) vibrational contribution to enthalpy correction = 1.102 kcal/mol ( 0.001755) vibrational contribution to Entropy = 0.277 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 = 0.001756 kcal/mol ( 1.102 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001756 kcal/mol ( 1.102 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.277 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.277 cal/mol-k)
- original gas Energy = -1023.416213 (-642203.365 kcal/mol)
- original gas Enthalpy = -1023.411154 (-642200.190 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1023.411154 (-642200.190 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1023.411154 (-642200.190 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000090 ( 56.381 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.381 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000090 ( 56.381 cal/mol-k,delta= 0.000)
- original gas Free Energy = -1023.437943 (-642217.000 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1023.437943 (-642217.000 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -1023.437943 (-642217.000 kcal/mol, delta= -0.000)
- original sol Free Energy = -1023.602514 (-642320.270 kcal/mol)
- unadjusted DOS sol Free Energy = -1023.602514 (-642320.270 kcal/mol)
- model DOS sol Free Energy = -1023.602514 (-642320.270 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001757 kcal/mol ( 1.103 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001757 kcal/mol ( 1.103 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.282 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.282 cal/mol-k)
- original gas Energy = -1023.416213 (-642203.365 kcal/mol)
- original gas Enthalpy = -1023.411154 (-642200.190 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1023.411153 (-642200.189 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1023.411153 (-642200.189 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000090 ( 56.381 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.386 cal/mol-k,delta= 0.005)
- model DOS gas Entropy = 0.000090 ( 56.386 cal/mol-k,delta= 0.005)
- original gas Free Energy = -1023.437943 (-642217.000 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1023.437944 (-642217.001 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -1023.437944 (-642217.001 kcal/mol, delta= -0.001)
- original sol Free Energy = -1023.602514 (-642320.270 kcal/mol)
- unadjusted DOS sol Free Energy = -1023.602515 (-642320.271 kcal/mol)
- model DOS sol Free Energy = -1023.602515 (-642320.271 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001762 kcal/mol ( 1.105 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001762 kcal/mol ( 1.105 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.298 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.298 cal/mol-k)
- original gas Energy = -1023.416213 (-642203.365 kcal/mol)
- original gas Enthalpy = -1023.411154 (-642200.190 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1023.411148 (-642200.186 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -1023.411148 (-642200.186 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000090 ( 56.381 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.402 cal/mol-k,delta= 0.021)
- model DOS gas Entropy = 0.000090 ( 56.402 cal/mol-k,delta= 0.021)
- original gas Free Energy = -1023.437943 (-642217.000 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1023.437947 (-642217.002 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -1023.437947 (-642217.002 kcal/mol, delta= -0.002)
- original sol Free Energy = -1023.602514 (-642320.270 kcal/mol)
- unadjusted DOS sol Free Energy = -1023.602518 (-642320.272 kcal/mol)
- model DOS sol Free Energy = -1023.602518 (-642320.272 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 8.215
2 0.000 6.297
3 0.000 6.317
4 0.000 8.143
5 0.000 2.397
6 725.860 28.631
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DLEZKZIXIQFBTK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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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:
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