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 = Br[Gd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{9} are: 73833
Use id=% instead of esmiles to print other entries.
mformula = Br1Gd1
iupac = Br[Gd] nonet radical cation
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 73833
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-721587-2022-5-8-23:6:29 (download)
homo-beta.cube-721587-2022-5-8-23:6:29 (download)
lumo-alpha.cube-721587-2022-5-8-23:6:29 (download)
lumo-beta.cube-721587-2022-5-8-23:6:29 (download)
image_resset: api/image_reset/73833
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 1009.300000 seconds (0 days 0 hours 16 minutes 49 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 73833
iupac = Br[Gd] nonet radical cation
mformula = Br1Gd1
inchi = InChI=1S/BrH.Gd/h1H;/q;+1/p-1
inchikey = HZHIZPRZFZBNHB-UHFFFAOYSA-M
esmiles = Br[Gd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{9}
calculation_type = ovc
theory = dft
xc = pbe
basis = unknown
charge,mult = 1 9
energy = -3339.739139 Hartrees
enthalpy correct.= 0.004361 Hartrees
entropy = 62.562 cal/mol-K
solvation energy = -91.700 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 Gd1 Br2 2.54406
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 73833
iupac = Br[Gd] nonet radical cation
mformula = Br1Gd1
InChI = InChI=1S/BrH.Gd/h1H;/q;+1/p-1
smiles = Br[Gd]
esmiles = Br[Gd] theory{dft} xc{pbe} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{9}
theory = dft
xc = pbe
basis = unknown
charge = 1
mult = 9
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 67.04 eV
-- -- -- - 65.90 eV
--- -- --- --- -- ---
---- ----
---- ---- ---- ----
--- -- --- ----------
-- -- -- - 7 - - - -
7 - - - - 6 - - - -
--- -- --- ----------
--- -- ---
- - - - -- 6 - - - -
- - - - -- ----------
----------
----------
---- ----
--- -- --- ----------
---------- ----------
--- -- --- - - - - --
---- ----
---- ---- -- -- -- -
--- -- --- --- -- ---
7 - - - - - - - - --
- - - - -- - - - - --
---------- ----------
--- -- ---
- - - - -- ---- ----
-- -- -- - -- -- -- -
-- -- -- - -- -- -- -
-- -- -- - -- -- -- -
- - - - -- - - - - --
-- -- -- - 8 - - - -
- - - - --LUMO= -2.37 eV 8 - - - -LUMO= -2.76 eV
HOMO= -4.78 eV++++++++++
9 + + + + HOMO= -7.46 eV+++ ++ +++
++++++++++
++++++++++ ++++++++++
-24.59 eV+++ ++ +++
-26.96 eV+++ ++ +++
spin eig occ ---------------------------- alpha -67.30 1.00 alpha -67.29 1.00 alpha -67.29 1.00 alpha -67.27 1.00 alpha -67.27 1.00 alpha -51.74 1.00 alpha -26.96 1.00 alpha -26.86 1.00 alpha -26.86 1.00 alpha -18.58 1.00 alpha -8.79 1.00 alpha -8.64 1.00 alpha -8.64 1.00 alpha -8.63 1.00 alpha -8.63 1.00 alpha -8.60 1.00 alpha -8.60 1.00 alpha -8.04 1.00 alpha -7.41 1.00 alpha -7.41 1.00 alpha -4.78 1.00 alpha -2.37 0.00 alpha -2.34 0.00 alpha -2.03 0.00 alpha -2.03 0.00 alpha -1.38 0.00 alpha -0.35 0.00 alpha -0.16 0.00 alpha -0.16 0.00 alpha 0.03 0.00 alpha 1.26 0.00 alpha 1.26 0.00 alpha 1.68 0.00 alpha 2.07 0.00 alpha 2.50 0.00 alpha 3.24 0.00 alpha 3.24 0.00 alpha 3.80 0.00 alpha 3.81 0.00 alpha 4.73 0.00 alpha 5.99 0.00 alpha 5.99 0.00 alpha 6.47 0.00 alpha 6.92 0.00 alpha 8.08 0.00 alpha 8.08 0.00 alpha 8.08 0.00 alpha 8.69 0.00 alpha 8.74 0.00 alpha 10.03 0.00 alpha 10.03 0.00 alpha 10.37 0.00 alpha 12.85 0.00 alpha 14.54 0.00 alpha 14.54 0.00 alpha 15.12 0.00 alpha 15.13 0.00 alpha 15.13 0.00 alpha 16.50 0.00 alpha 16.52 0.00 alpha 16.94 0.00 alpha 16.94 0.00 alpha 17.56 0.00 alpha 17.56 0.00 alpha 17.68 0.00 alpha 19.27 0.00 alpha 20.04 0.00 alpha 20.04 0.00 alpha 20.28 0.00 alpha 20.28 0.00 alpha 23.36 0.00 alpha 23.37 0.00 alpha 25.07 0.00 alpha 25.07 0.00 alpha 25.08 0.00 alpha 26.52 0.00 alpha 29.02 0.00 alpha 29.15 0.00 alpha 29.15 0.00 alpha 33.22 0.00 alpha 43.98 0.00 alpha 44.60 0.00 alpha 44.61 0.00 alpha 44.82 0.00 alpha 44.82 0.00 alpha 45.82 0.00 alpha 45.83 0.00 alpha 46.11 0.00 alpha 46.11 0.00 alpha 46.59 0.00 alpha 48.99 0.00 alpha 49.70 0.00 alpha 49.70 0.00 alpha 50.74 0.00 alpha 50.74 0.00 alpha 51.04 0.00 alpha 51.05 0.00 alpha 52.43 0.00 alpha 52.43 0.00 alpha 52.49 0.00 alpha 52.88 0.00 alpha 52.88 0.00 alpha 53.67 0.00 alpha 53.67 0.00 alpha 55.54 0.00 alpha 56.13 0.00 alpha 56.13 0.00 alpha 58.18 0.00 alpha 58.18 0.00 alpha 60.33 0.00 alpha 61.55 0.00 alpha 61.55 0.00 alpha 64.44 0.00 alpha 64.44 0.00 alpha 65.89 0.00 alpha 65.90 0.00 beta -67.30 1.00 beta -67.29 1.00 beta -67.29 1.00 beta -67.27 1.00 beta -67.27 1.00 beta -46.96 1.00 beta -24.59 1.00 beta -24.30 1.00 beta -24.30 1.00 beta -18.50 1.00 beta -7.92 1.00 beta -7.46 1.00 beta -7.46 1.00 beta -2.76 0.00 beta -2.76 0.00 beta -2.74 0.00 beta -2.74 0.00 beta -2.69 0.00 beta -2.69 0.00 beta -2.69 0.00 beta -1.86 0.00 beta -0.93 0.00 beta -0.91 0.00 beta -0.91 0.00 beta -0.89 0.00 beta -0.25 0.00 beta 0.10 0.00 beta 0.55 0.00 beta 0.55 0.00 beta 1.45 0.00 beta 1.47 0.00 beta 1.47 0.00 beta 2.23 0.00 beta 2.73 0.00 beta 3.89 0.00 beta 3.90 0.00 beta 3.98 0.00 beta 3.98 0.00 beta 5.00 0.00 beta 6.32 0.00 beta 6.32 0.00 beta 6.57 0.00 beta 7.07 0.00 beta 8.21 0.00 beta 8.27 0.00 beta 8.27 0.00 beta 9.97 0.00 beta 10.03 0.00 beta 10.91 0.00 beta 10.91 0.00 beta 11.15 0.00 beta 13.37 0.00 beta 14.91 0.00 beta 14.91 0.00 beta 15.15 0.00 beta 15.15 0.00 beta 15.34 0.00 beta 17.20 0.00 beta 17.22 0.00 beta 17.88 0.00 beta 18.05 0.00 beta 18.05 0.00 beta 18.69 0.00 beta 18.69 0.00 beta 20.04 0.00 beta 20.48 0.00 beta 20.48 0.00 beta 20.96 0.00 beta 20.96 0.00 beta 24.01 0.00 beta 24.03 0.00 beta 25.10 0.00 beta 25.10 0.00 beta 25.25 0.00 beta 27.37 0.00 beta 29.11 0.00 beta 29.84 0.00 beta 29.84 0.00 beta 33.97 0.00 beta 44.50 0.00 beta 45.88 0.00 beta 45.88 0.00 beta 45.92 0.00 beta 45.93 0.00 beta 46.68 0.00 beta 46.69 0.00 beta 46.94 0.00 beta 46.94 0.00 beta 47.33 0.00 beta 50.06 0.00 beta 51.46 0.00 beta 51.46 0.00 beta 51.76 0.00 beta 51.76 0.00 beta 51.81 0.00 beta 51.81 0.00 beta 52.73 0.00 beta 52.88 0.00 beta 52.88 0.00 beta 53.67 0.00 beta 53.67 0.00 beta 54.46 0.00 beta 54.48 0.00 beta 56.39 0.00 beta 56.58 0.00 beta 56.58 0.00 beta 59.35 0.00 beta 59.35 0.00 beta 60.60 0.00 beta 61.58 0.00 beta 61.58 0.00 beta 67.04 0.00 beta 67.04 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 1.00 0.00 50.00 1.00 1.00 0.00 100.00 0.99 0.99 0.00 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 = 0.361 kcal/mol ( 0.000575) vibrational contribution to enthalpy correction = 0.664 kcal/mol ( 0.001058) vibrational contribution to Entropy = 1.712 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 = 0.001058 kcal/mol ( 0.664 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.713 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -3339.739139 (-2095717.934 kcal/mol)
- original gas Enthalpy = -3339.734778 (-2095715.197 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3339.734778 (-2095715.197 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -3339.735836 (-2095715.861 kcal/mol, delta= -0.664)
- original gas Entropy = 0.000100 ( 62.562 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.564 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000097 ( 60.850 cal/mol-k,delta= -1.712)
- original gas Free Energy = -3339.764503 (-2095733.850 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3339.764504 (-2095733.851 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -3339.764748 (-2095734.004 kcal/mol, delta= -0.153)
- original sol Free Energy = -3339.910637 (-2095825.550 kcal/mol)
- unadjusted DOS sol Free Energy = -3339.910637 (-2095825.551 kcal/mol)
- model DOS sol Free Energy = -3339.910881 (-2095825.704 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001062 kcal/mol ( 0.666 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.757 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -3339.739139 (-2095717.934 kcal/mol)
- original gas Enthalpy = -3339.734778 (-2095715.197 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3339.734774 (-2095715.195 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -3339.735836 (-2095715.861 kcal/mol, delta= -0.664)
- original gas Entropy = 0.000100 ( 62.562 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.607 cal/mol-k,delta= 0.045)
- model DOS gas Entropy = 0.000097 ( 60.850 cal/mol-k,delta= -1.712)
- original gas Free Energy = -3339.764503 (-2095733.850 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3339.764521 (-2095733.861 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -3339.764748 (-2095734.004 kcal/mol, delta= -0.153)
- original sol Free Energy = -3339.910637 (-2095825.550 kcal/mol)
- unadjusted DOS sol Free Energy = -3339.910654 (-2095825.561 kcal/mol)
- model DOS sol Free Energy = -3339.910881 (-2095825.704 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001069 kcal/mol ( 0.671 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.920 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -3339.739139 (-2095717.934 kcal/mol)
- original gas Enthalpy = -3339.734778 (-2095715.197 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -3339.734767 (-2095715.190 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -3339.735836 (-2095715.861 kcal/mol, delta= -0.664)
- original gas Entropy = 0.000100 ( 62.562 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000100 ( 62.770 cal/mol-k,delta= 0.208)
- model DOS gas Entropy = 0.000097 ( 60.850 cal/mol-k,delta= -1.712)
- original gas Free Energy = -3339.764503 (-2095733.850 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -3339.764591 (-2095733.905 kcal/mol, delta= -0.055)
- model DOS gas Free Energy = -3339.764748 (-2095734.004 kcal/mol, delta= -0.153)
- original sol Free Energy = -3339.910637 (-2095825.550 kcal/mol)
- unadjusted DOS sol Free Energy = -3339.910724 (-2095825.605 kcal/mol)
- model DOS sol Free Energy = -3339.910881 (-2095825.704 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 10.843
2 0.000 10.843
3 0.000 0.605
4 0.000 0.605
5 0.000 4.983
6 252.580 32.120
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = HZHIZPRZFZBNHB-UHFFFAOYSA-M
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:
listallesmiles
queuecheck
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