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The id(s) for emsiles = BrBr theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ} are: 49722
Use id=% instead of esmiles to print other entries.
mformula = Br2
iupac = molecular bromine
PubChem = 24408
PubChem LCSS = 24408
cas = 7726-95-6
synonyms = Bromine; Dibromine; 7726-95-6; Brom; Bromine solution; Brome; Bromo; Broom; Bromine water; Bromo [Italian]; Bromo [Spanish]; Brome [French]; Brom [German]; Broom [Dutch]; Caswell No. 112; UNII-SBV4XY874G; SBV4XY874G; HSDB 514; GDTBXPJZTBHREO-UHFFFAOYSA-N; EINECS 231-778-1; UN1744; EPA Pesticide Chemical Code 008701; Br2; Bromine, 99.6%, for analysis; Bromine, 99.5+%, ACS reagent; Bromine, 1M solution in acetic acid, AcroSeal(R); dibromane; Bromine, 1M solution in trimethyl phosphate, AcroSeal(R); bromine-bromide; Bromo bromide; molecular bromine; Bromine concentrate; Bromine water, CP; Bromine, reagent grade; Iodine Solution, Hanus; Bromide bromate solution; AC1L2NEY; Iodobromide Test Solution; Bromine or bromine solutions; Bromine, LR, >=99%; Bromine, 99+%, extra pure; Bromine, p.a., 99.5%; AC1Q23X5; DTXSID1035238; CHEBI:29224; BCP26202; Bromine, ACS reagent, >=99.5%; BR1014; MFCD00010896; AKOS015897100; MCULE-8213847815; RP22312; UN 1744; Bromine, SAJ first grade, >=97.0%; Bromine, >=99.99% trace metals basis; Bromine, JIS special grade, >=99.0%; LS-45243; B2414; Bromine, puriss. p.a., >=99.0% (RT); FT-0623207; EC 231-778-1; Bromine solution, 1.0 M in trimethyl phosphate; I07-381; Bromine or bromine solutions [UN1744] [Corrosive]; J-519936; Bromine or bromine solutions [UN1744] [Corrosive]; 23724-81-4
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 = 49722
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-842902-2019-2-24-12:37:2 (download)
lumo-restricted.cube-842902-2019-2-24-12:37:2 (download)
cosmo.xyz-842902-2019-2-24-12:37:2 (download)
mo_orbital_nwchemarrows-we24365.out-257103-2019-8-27-19:37:2 (download)
image_resset: api/image_reset/49722
Calculation performed by Eric Bylaska - we13550.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 13220.600000 seconds (0 days 3 hours 40 minutes 20 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 49722
iupac = molecular bromine
mformula = Br2
inchi = InChI=1S/Br2/c1-2
inchikey = GDTBXPJZTBHREO-UHFFFAOYSA-N
esmiles = BrBr theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}
calculation_type = ovc
theory = dft
xc = pbe0
basis = unknown
charge,mult = 0 1
energy = -5147.803355 Hartrees
enthalpy correct.= 0.004444 Hartrees
entropy = 59.905 cal/mol-K
solvation energy = 0.646 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.756 kcal/mol
Honig cavity dispersion = 4.482 kcal/mol
ASA solvent accesible surface area = 179.285 Angstrom2
ASA solvent accesible volume = 194.226 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 Br1 Br2 2.28129
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 49722
iupac = molecular bromine
mformula = Br2
InChI = InChI=1S/Br2/c1-2
smiles = BrBr
esmiles = BrBr theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{aug-cc-pVTZ}
theory = dft
xc = pbe0
basis = unknown
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 65.00 eV
---- ----
---- ----
---- ----
---- ----
6 - - - -
10 - - - -
---- ----
----------
----------
---- ----
---- ----
- - - - --
- - - - --
--- -- ---
7 - - - -
- - - - --
--- -- ---
--- -- ---
- - - - --
-- -- -- -
--- -- ---
--- -- ---
6 - - - -
----------
---------- LUMO= -3.49 eV
HOMO= -8.17 eV ++++ ++++
+++ ++ +++
++++++++++
-23.97 eV ++++++++++
spin eig occ ---------------------------- restricted -23.97 2.00 restricted -20.54 2.00 restricted -12.05 2.00 restricted -10.46 2.00 restricted -10.46 2.00 restricted -8.17 2.00 restricted -8.17 2.00 restricted -3.49 0.00 restricted 0.27 0.00 restricted 1.09 0.00 restricted 1.28 0.00 restricted 1.28 0.00 restricted 1.69 0.00 restricted 2.07 0.00 restricted 2.07 0.00 restricted 3.43 0.00 restricted 3.52 0.00 restricted 3.52 0.00 restricted 4.19 0.00 restricted 4.19 0.00 restricted 5.88 0.00 restricted 5.99 0.00 restricted 6.00 0.00 restricted 6.63 0.00 restricted 7.53 0.00 restricted 7.98 0.00 restricted 7.98 0.00 restricted 8.01 0.00 restricted 8.01 0.00 restricted 9.38 0.00 restricted 10.33 0.00 restricted 10.33 0.00 restricted 10.55 0.00 restricted 13.79 0.00 restricted 13.79 0.00 restricted 14.95 0.00 restricted 15.10 0.00 restricted 15.11 0.00 restricted 15.57 0.00 restricted 16.88 0.00 restricted 16.88 0.00 restricted 18.84 0.00 restricted 18.84 0.00 restricted 19.14 0.00 restricted 19.14 0.00 restricted 19.55 0.00 restricted 19.55 0.00 restricted 19.97 0.00 restricted 22.39 0.00 restricted 22.39 0.00 restricted 23.08 0.00 restricted 24.44 0.00 restricted 24.44 0.00 restricted 25.35 0.00 restricted 25.35 0.00 restricted 25.78 0.00 restricted 26.65 0.00 restricted 26.81 0.00 restricted 26.81 0.00 restricted 27.07 0.00 restricted 27.07 0.00 restricted 31.68 0.00 restricted 32.02 0.00 restricted 33.91 0.00 restricted 33.91 0.00 restricted 40.54 0.00 restricted 42.75 0.00 restricted 52.55 0.00 restricted 52.55 0.00 restricted 53.40 0.00 restricted 53.40 0.00 restricted 53.83 0.00 restricted 53.83 0.00 restricted 54.06 0.00 restricted 54.07 0.00 restricted 54.22 0.00 restricted 54.22 0.00 restricted 54.37 0.00 restricted 54.37 0.00 restricted 55.09 0.00 restricted 55.09 0.00 restricted 55.81 0.00 restricted 56.59 0.00 restricted 56.72 0.00 restricted 56.72 0.00 restricted 58.17 0.00 restricted 58.17 0.00 restricted 60.40 0.00 restricted 60.40 0.00 restricted 61.93 0.00 restricted 61.93 0.00 restricted 62.68 0.00 restricted 63.43 0.00 restricted 64.39 0.00 restricted 65.00 0.00 restricted 65.00 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 = 0.478 kcal/mol ( 0.000762) vibrational contribution to enthalpy correction = 0.716 kcal/mol ( 0.001141) vibrational contribution to Entropy = 1.236 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 = 0.001141 kcal/mol ( 0.716 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.237 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -5147.803355 (-3230295.350 kcal/mol)
- original gas Enthalpy = -5147.798911 (-3230292.561 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -5147.798911 (-3230292.561 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -5147.800052 (-3230293.277 kcal/mol, delta= -0.716)
- original gas Entropy = 0.000095 ( 59.905 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000095 ( 59.906 cal/mol-k,delta= 0.001)
- model DOS gas Entropy = 0.000093 ( 58.669 cal/mol-k,delta= -1.236)
- original gas Free Energy = -5147.827374 (-3230310.422 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -5147.827374 (-3230310.422 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -5147.827927 (-3230310.769 kcal/mol, delta= -0.347)
- original sol Free Energy = -5147.826344 (-3230309.775 kcal/mol)
- unadjusted DOS sol Free Energy = -5147.826344 (-3230309.776 kcal/mol)
- model DOS sol Free Energy = -5147.826897 (-3230310.123 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001144 kcal/mol ( 0.718 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.262 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -5147.803355 (-3230295.350 kcal/mol)
- original gas Enthalpy = -5147.798911 (-3230292.561 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -5147.798908 (-3230292.559 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -5147.800052 (-3230293.277 kcal/mol, delta= -0.716)
- original gas Entropy = 0.000095 ( 59.905 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000096 ( 59.931 cal/mol-k,delta= 0.026)
- model DOS gas Entropy = 0.000093 ( 58.669 cal/mol-k,delta= -1.236)
- original gas Free Energy = -5147.827374 (-3230310.422 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -5147.827383 (-3230310.427 kcal/mol, delta= -0.006)
- model DOS gas Free Energy = -5147.827927 (-3230310.769 kcal/mol, delta= -0.347)
- original sol Free Energy = -5147.826344 (-3230309.775 kcal/mol)
- unadjusted DOS sol Free Energy = -5147.826353 (-3230309.781 kcal/mol)
- model DOS sol Free Energy = -5147.826897 (-3230310.123 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001154 kcal/mol ( 0.724 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000002 ( 1.355 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -5147.803355 (-3230295.350 kcal/mol)
- original gas Enthalpy = -5147.798911 (-3230292.561 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -5147.798897 (-3230292.553 kcal/mol, delta= 0.009)
- model DOS gas Enthalpy = -5147.800052 (-3230293.277 kcal/mol, delta= -0.716)
- original gas Entropy = 0.000095 ( 59.905 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000096 ( 60.024 cal/mol-k,delta= 0.119)
- model DOS gas Entropy = 0.000093 ( 58.669 cal/mol-k,delta= -1.236)
- original gas Free Energy = -5147.827374 (-3230310.422 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -5147.827416 (-3230310.449 kcal/mol, delta= -0.027)
- model DOS gas Free Energy = -5147.827927 (-3230310.769 kcal/mol, delta= -0.347)
- original sol Free Energy = -5147.826344 (-3230309.775 kcal/mol)
- unadjusted DOS sol Free Energy = -5147.826386 (-3230309.802 kcal/mol)
- model DOS sol Free Energy = -5147.826897 (-3230310.123 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 25.017
2 0.000 0.363
3 0.000 0.338
4 0.000 0.348
5 0.000 0.339
6 334.820 33.595
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GDTBXPJZTBHREO-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20934 -2.818 -2.745 -4.300 -4.339 -8.639 AB + CD --> AD + BC "CC + BrBr --> CBr + CBr"
16797 5.332 5.332 5.314 -0.229 5.085 AB + CD --> AD + BC "II xc{lda} + BrBr xc{lda} --> 2 IBr xc{lda}"
16796 -0.975 -0.976 -0.993 -0.229 -1.223 AB + CD --> AD + BC "II xc{pbe0} + BrBr xc{pbe0} --> 2 IBr xc{pbe0}"
16793 -0.628 -0.628 -0.644 -0.310 -0.955 AB + CD --> AD + BC "II + BrBr --> 2 IBr"
16792 1.591 1.591 1.574 -0.221 1.353 AB + CD --> AD + BC "II xc{pbe} + BrBr xc{pbe} --> 2 IBr xc{pbe}"
16791 3.034 3.035 3.015 -0.409 2.606 AB + CD --> AD + BC "II xc{m06-2x} + BrBr xc{m06-2x} --> 2 IBr xc{m06-2x}"
4253 -26.050 -22.993 -12.785 -3.204 -15.989 AB + CD --> CABD "C=C + BrBr --> BrCCBr"
1419 -36.781 -36.245 -36.522 -1.334 -37.857 AB + CD --> AD + BC "BrBr theory{dft} xc{m06-2x} + FF theory{dft} xc{m06-2x} --> 2 BrF theory{dft} xc{m06-2x}"
1418 -33.171 -32.728 -33.098 0.000 -33.098 AB + CD --> AD + BC "BrBr theory{pspw} + FF theory{pspw} --> 2 BrF theory{pspw}"
1417 -35.099 -34.522 -34.841 -0.595 -35.435 AB + CD --> AD + BC "BrBr xc{pbe} + FF xc{pbe} --> 2 BrF xc{pbe}"
1416 -38.065 -37.510 -37.811 -1.135 -38.946 AB + CD --> AD + BC "BrBr + FF --> 2 BrF"
1415 -1.926 -2.822 -2.704 0.411 -2.293 AB + CD --> AD + BC "BrBr xc{pbe} + ClCl xc{pbe} --> 2 BrCl xc{pbe}"
1414 -2.037 -2.936 -2.819 0.481 -2.337 AB + CD --> AD + BC "BrBr + ClCl --> 2 BrCl"
1412 -2.552 -2.552 -2.573 -0.429 -3.002 AB + CD --> AD + BC "II xc{m06-2x} + BrBr xc{m06-2x} --> 2 IBr xc{m06-2x}"
1411 -1.399 -1.398 -1.421 0.000 -1.421 AB + CD --> AD + BC "II theory{pspw} xc{lda} + BrBr theory{pspw} xc{lda} --> 2 IBr theory{pspw} xc{lda}"
1410 -1.203 -1.202 -1.225 0.000 -1.225 AB + CD --> AD + BC "II theory{pspw4} xc{pbe0} + BrBr theory{pspw4} xc{pbe0} --> 2 IBr theory{pspw4} xc{pbe0}"
1409 -1.389 -1.389 -1.412 0.000 -1.412 AB + CD --> AD + BC "II theory{pspw4} xc{lda} + BrBr theory{pspw4} xc{lda} --> 2 IBr theory{pspw4} xc{lda}"
1408 -1.295 -1.295 -1.317 0.000 -1.317 AB + CD --> AD + BC "II theory{pspw4} + BrBr theory{pspw4} --> 2 IBr theory{pspw4}"
1407 -2.687 -2.688 -2.706 -0.340 -3.046 AB + CD --> AD + BC "II + BrBr --> 2 IBr"
1406 -2.478 -2.479 -2.498 -0.259 -2.757 AB + CD --> AD + BC "II xc{pbe0} + BrBr xc{pbe0} --> 2 IBr xc{pbe0}"
1405 -2.429 -2.429 -2.447 -0.261 -2.708 AB + CD --> AD + BC "II xc{pbe} + BrBr xc{pbe} --> 2 IBr xc{pbe}"
1404 -2.323 -2.323 -2.342 -0.229 -2.571 AB + CD --> AD + BC "II xc{lda} + BrBr xc{lda} --> 2 IBr xc{lda}"
1403 -1.306 -1.306 -1.329 0.000 -1.329 AB + CD --> AD + BC "II theory{pspw} + BrBr theory{pspw} --> 2 IBr theory{pspw}"
1402 -33.116 -32.672 -33.041 0.000 -33.041 AB + CD --> AD + BC "BrBr theory{pspw4} + FF theory{pspw4} --> 2 BrF theory{pspw4}"
1401 0.709 -0.203 -0.103 0.000 -0.103 AB + CD --> AD + BC "BrBr theory{pspw4} + ClCl theory{pspw4} --> 2 BrCl theory{pspw4}"
1400 0.717 -0.194 -0.093 0.000 -0.093 AB + CD --> AD + BC "BrBr theory{pspw} + ClCl theory{pspw} --> 2 BrCl theory{pspw}"
1300 -2.818 -2.749 -4.303 -4.459 -8.762 AB + CD --> AD + BC "CC + BrBr --> CBr + CBr"
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KEYWORDs -
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eigenvalues: :eigenvalues
frequencies: :frequencies
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xyzfile: :xyzfile
alleigs: :alleigs
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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:
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reaction: ... :reaction
...
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method: ... :method
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