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 = [Cl]=[Zn] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ} are: 72985
Use id=% instead of esmiles to print other entries.
mformula = Cl1Zn1
iupac = [Zn]=[Cl] cation
PubChem =
PubChem LCSS =
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 72985
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-127209-2022-5-5-11:3:32 (download)
lumo-restricted.cube-127209-2022-5-5-11:3:32 (download)
mo_orbital_tifany-161312.out00-248019-2022-5-27-19:44:1 (download)
image_resset: api/image_reset/72985
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 1586.400000 seconds (0 days 0 hours 26 minutes 26 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 72985
iupac = [Zn]=[Cl] cation
mformula = Cl1Zn1
inchi = InChI=1S/ClH.Zn/h1H;/q;+1/p-1
inchikey = ZXYNGLRGFYLTQZ-UHFFFAOYSA-M
esmiles = [Cl]=[Zn] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 1
energy = -2239.414153 Hartrees
enthalpy correct.= 0.004595 Hartrees
entropy = 56.504 cal/mol-K
solvation energy = -76.145 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.615 kcal/mol
Honig cavity dispersion = 3.774 kcal/mol
ASA solvent accesible surface area = 150.968 Angstrom2
ASA solvent accesible volume = 151.561 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 Zn1 Cl2 2.06766
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 72985
iupac = [Zn]=[Cl] cation
mformula = Cl1Zn1
InChI = InChI=1S/ClH.Zn/h1H;/q;+1/p-1
smiles = [Zn]=[Cl]
esmiles = [Cl]=[Zn] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} basisHZ{aug-cc-pVTZ}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.54 eV
--- -- ---
-- -- -- -
---- ----
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----------
---- ----
-- -- -- -
----------
--- -- ---
--- -- ---
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---- ----
--- -- ---
- - - - --
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----------
--- -- ---
- - - - --
- - - - --
-- -- -- -
---- ----
---------- LUMO= -5.55 eV
HOMO= -9.81 eV ++++ ++++
++++++++++
+ + + + ++
-23.19 eV ++++++++++
spin eig occ ---------------------------- restricted -23.19 2.00 restricted -17.31 2.00 restricted -17.31 2.00 restricted -17.28 2.00 restricted -17.25 2.00 restricted -17.25 2.00 restricted -11.61 2.00 restricted -9.81 2.00 restricted -9.81 2.00 restricted -5.55 0.00 restricted -1.18 0.00 restricted -1.18 0.00 restricted 0.02 0.00 restricted 0.40 0.00 restricted 0.79 0.00 restricted 0.79 0.00 restricted 1.90 0.00 restricted 2.20 0.00 restricted 2.51 0.00 restricted 2.51 0.00 restricted 2.72 0.00 restricted 4.04 0.00 restricted 4.38 0.00 restricted 4.42 0.00 restricted 5.08 0.00 restricted 5.08 0.00 restricted 5.68 0.00 restricted 5.71 0.00 restricted 5.71 0.00 restricted 7.68 0.00 restricted 9.77 0.00 restricted 12.08 0.00 restricted 12.08 0.00 restricted 12.09 0.00 restricted 12.23 0.00 restricted 12.23 0.00 restricted 13.92 0.00 restricted 13.92 0.00 restricted 14.06 0.00 restricted 18.19 0.00 restricted 18.21 0.00 restricted 19.34 0.00 restricted 20.82 0.00 restricted 20.82 0.00 restricted 21.92 0.00 restricted 24.43 0.00 restricted 24.63 0.00 restricted 24.63 0.00 restricted 28.51 0.00 restricted 41.57 0.00 restricted 41.58 0.00 restricted 41.61 0.00 restricted 41.61 0.00 restricted 44.04 0.00 restricted 44.04 0.00 restricted 46.00 0.00 restricted 47.76 0.00 restricted 51.39 0.00 restricted 60.77 0.00 restricted 60.78 0.00 restricted 61.42 0.00 restricted 61.42 0.00 restricted 62.19 0.00 restricted 62.19 0.00 restricted 63.48 0.00 restricted 63.48 0.00 restricted 64.39 0.00 restricted 67.44 0.00 restricted 67.54 0.00 restricted 67.54 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 1.00 1.00 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 = 0.647 kcal/mol ( 0.001031) vibrational contribution to enthalpy correction = 0.811 kcal/mol ( 0.001292) vibrational contribution to Entropy = 0.787 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 = 0.001292 kcal/mol ( 0.811 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.788 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -2239.414153 (-1405253.586 kcal/mol)
- original gas Enthalpy = -2239.409558 (-1405250.703 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -2239.409558 (-1405250.703 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -2239.410851 (-1405251.514 kcal/mol, delta= -0.811)
- original gas Entropy = 0.000090 ( 56.504 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.505 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000089 ( 55.717 cal/mol-k,delta= -0.787)
- original gas Free Energy = -2239.436405 (-1405267.549 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -2239.436405 (-1405267.550 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -2239.437324 (-1405268.126 kcal/mol, delta= -0.576)
- original sol Free Energy = -2239.557750 (-1405343.695 kcal/mol)
- unadjusted DOS sol Free Energy = -2239.557750 (-1405343.695 kcal/mol)
- model DOS sol Free Energy = -2239.558669 (-1405344.271 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001295 kcal/mol ( 0.813 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.802 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -2239.414153 (-1405253.586 kcal/mol)
- original gas Enthalpy = -2239.409558 (-1405250.703 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -2239.409555 (-1405250.701 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -2239.410851 (-1405251.514 kcal/mol, delta= -0.811)
- original gas Entropy = 0.000090 ( 56.504 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.519 cal/mol-k,delta= 0.015)
- model DOS gas Entropy = 0.000089 ( 55.717 cal/mol-k,delta= -0.787)
- original gas Free Energy = -2239.436405 (-1405267.549 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -2239.436409 (-1405267.552 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -2239.437324 (-1405268.126 kcal/mol, delta= -0.576)
- original sol Free Energy = -2239.557750 (-1405343.695 kcal/mol)
- unadjusted DOS sol Free Energy = -2239.557754 (-1405343.697 kcal/mol)
- model DOS sol Free Energy = -2239.558669 (-1405344.271 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001304 kcal/mol ( 0.818 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.849 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -2239.414153 (-1405253.586 kcal/mol)
- original gas Enthalpy = -2239.409558 (-1405250.703 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -2239.409547 (-1405250.696 kcal/mol, delta= 0.007)
- model DOS gas Enthalpy = -2239.410851 (-1405251.514 kcal/mol, delta= -0.811)
- original gas Entropy = 0.000090 ( 56.504 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.566 cal/mol-k,delta= 0.062)
- model DOS gas Entropy = 0.000089 ( 55.717 cal/mol-k,delta= -0.787)
- original gas Free Energy = -2239.436405 (-1405267.549 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -2239.436423 (-1405267.561 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -2239.437324 (-1405268.126 kcal/mol, delta= -0.576)
- original sol Free Energy = -2239.557750 (-1405343.695 kcal/mol)
- unadjusted DOS sol Free Energy = -2239.557768 (-1405343.706 kcal/mol)
- model DOS sol Free Energy = -2239.558669 (-1405344.271 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 10.033
2 0.000 20.939
3 0.000 20.939
4 0.000 0.740
5 0.000 0.740
6 452.760 6.609
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZXYNGLRGFYLTQZ-UHFFFAOYSA-M
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17408 395.491 396.379 390.649 -297.712 92.937 AB --> A + B "[Zn]Cl ^{1} --> [Zn++] + [Cl-]"
17407 395.491 396.379 390.649 -297.712 92.937 AB --> A + B "[Zn]Cl ^{1} --> [Zn++] + [Cl-]"
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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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