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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
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 = [C]#[C] theory{dft} xc{pbe0} basis{Def2-TZVPD} solvation_type{COSMO} ^{0} are: 66972
Use id=% instead of esmiles to print other entries.
mformula = C2
iupac = [C]#[C]
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 = 66972
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-261615-2021-11-21-10:20:56 (download)
lumo-restricted.cube-261615-2021-11-21-10:20:56 (download)
mo_orbital_nwchemarrows-2021-12-4-6-20-135482.out-366743-2021-12-4-6:37:28 (download)
image_resset: api/image_reset/66972
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 83.100000 seconds (0 days 0 hours 1 minutes 23 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 66972
iupac = [C]#[C]
mformula = C2
inchi = InChI=1S/C2/c1-2
inchikey = LBVWYGNGGJURHQ-UHFFFAOYSA-N
esmiles = [C]#[C] theory{dft} xc{pbe0} basis{Def2-TZVPD} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = Def2-TZVPD
charge,mult = 0 1
energy = -75.803474 Hartrees
enthalpy correct.= 0.007637 Hartrees
entropy = 46.853 cal/mol-K
solvation energy = -0.704 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.586 kcal/mol
Honig cavity dispersion = 3.629 kcal/mol
ASA solvent accesible surface area = 145.142 Angstrom2
ASA solvent accesible volume = 149.980 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 C1 C2 1.24597
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 66972
iupac = [C]#[C]
mformula = C2
InChI = InChI=1S/C2/c1-2
smiles = [C]#[C]
esmiles = [C]#[C] theory{dft} xc{pbe0} basis{Def2-TZVPD} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = Def2-TZVPD
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---- ---- 68.01 eV
---- ----
----------
--- -- ---
----------
----------
----------
---- ----
---- ----
--- -- ---
---- ----
---- ----
----------
---- ----
---- ----
----------
-- -- -- -
---- ----
7 - - - -
----------
---- ----
---- ----
---------- LUMO= -6.97 eV
HOMO= -9.52 eV ++++ ++++
++++++++++
-22.40 eV ++++++++++
spin eig occ ---------------------------- restricted -22.40 2.00 restricted -11.45 2.00 restricted -9.52 2.00 restricted -9.52 2.00 restricted -6.97 0.00 restricted 0.08 0.00 restricted 0.08 0.00 restricted 0.87 0.00 restricted 1.57 0.00 restricted 4.30 0.00 restricted 4.95 0.00 restricted 4.95 0.00 restricted 5.07 0.00 restricted 5.08 0.00 restricted 5.91 0.00 restricted 5.91 0.00 restricted 6.17 0.00 restricted 6.88 0.00 restricted 7.64 0.00 restricted 8.30 0.00 restricted 8.30 0.00 restricted 8.54 0.00 restricted 8.54 0.00 restricted 12.50 0.00 restricted 14.23 0.00 restricted 14.23 0.00 restricted 16.58 0.00 restricted 16.62 0.00 restricted 17.92 0.00 restricted 20.36 0.00 restricted 20.36 0.00 restricted 23.22 0.00 restricted 23.22 0.00 restricted 27.51 0.00 restricted 27.51 0.00 restricted 27.67 0.00 restricted 30.12 0.00 restricted 30.12 0.00 restricted 30.61 0.00 restricted 30.61 0.00 restricted 34.62 0.00 restricted 38.92 0.00 restricted 40.36 0.00 restricted 41.27 0.00 restricted 41.27 0.00 restricted 42.94 0.00 restricted 51.19 0.00 restricted 67.02 0.00 restricted 67.02 0.00 restricted 68.01 0.00 restricted 68.01 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 = 2.719 kcal/mol ( 0.004333) vibrational contribution to enthalpy correction = 2.720 kcal/mol ( 0.004334) vibrational contribution to Entropy = 0.002 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 = 0.004334 kcal/mol ( 2.720 kcal/mol)
- model vibrational DOS enthalpy correction = 0.004334 kcal/mol ( 2.720 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.002 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.002 cal/mol-k)
- original gas Energy = -75.803474 (-47567.398 kcal/mol)
- original gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= -0.000)
- original sol Free Energy = -75.819221 (-47577.279 kcal/mol)
- unadjusted DOS sol Free Energy = -75.819221 (-47577.279 kcal/mol)
- model DOS sol Free Energy = -75.819221 (-47577.279 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.004334 kcal/mol ( 2.720 kcal/mol)
- model vibrational DOS enthalpy correction = 0.004334 kcal/mol ( 2.720 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.002 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.002 cal/mol-k)
- original gas Energy = -75.803474 (-47567.398 kcal/mol)
- original gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= -0.000)
- original sol Free Energy = -75.819221 (-47577.279 kcal/mol)
- unadjusted DOS sol Free Energy = -75.819221 (-47577.279 kcal/mol)
- model DOS sol Free Energy = -75.819221 (-47577.279 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.004334 kcal/mol ( 2.720 kcal/mol)
- model vibrational DOS enthalpy correction = 0.004334 kcal/mol ( 2.720 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.002 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.002 cal/mol-k)
- original gas Energy = -75.803474 (-47567.398 kcal/mol)
- original gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -75.795837 (-47562.605 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000075 ( 46.853 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -75.818098 (-47576.575 kcal/mol, delta= -0.000)
- original sol Free Energy = -75.819221 (-47577.279 kcal/mol)
- unadjusted DOS sol Free Energy = -75.819221 (-47577.279 kcal/mol)
- model DOS sol Free Energy = -75.819221 (-47577.279 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 25.879
2 0.000 0.001
3 0.000 0.001
4 0.000 0.001
5 0.000 25.879
6 1902.890 8.241
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = LBVWYGNGGJURHQ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
9254 119.456 117.658 111.722 2.242 113.964 AB --> A + B "[C][C] xc{b3lyp} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9233 108.250 107.186 101.393 8.428 109.821 AB --> A + B "[C][C] xc{blyp} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{blyp} basis{Def2-TZVPD}"
9216 120.349 118.517 112.580 2.392 114.972 AB --> A + B "[C][C] xc{pbe0} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9203 111.449 110.381 104.591 8.277 112.868 AB --> A + B "[C][C] xc{pbe} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{pbe} basis{Def2-TZVPD}"
9181 127.398 126.293 120.493 8.149 128.641 AB --> A + B "[C][C] xc{lda} basis{Def2-TZVPD} --> 2 [C] mult{3} xc{lda} basis{Def2-TZVPD}"
9062 123.961 122.285 116.355 0.000 116.355 AB --> A + B "[C][C] theory{pspw4} xc{blyp} --> 2 [C] mult{3} theory{pspw4} xc{blyp}"
9061 123.962 122.286 116.355 0.000 116.355 AB --> A + B "[C][C] theory{pspw} xc{blyp} --> 2 [C] mult{3} theory{pspw} xc{blyp}"
9011 110.735 109.001 103.063 0.000 103.063 AB --> A + B "[C][C] theory{pspw4} xc{b3lyp} --> 2 [C] mult{3} theory{pspw4} xc{b3lyp}"
9010 110.718 108.984 103.046 0.000 103.046 AB --> A + B "[C][C] theory{pspw} xc{b3lyp} --> 2 [C] mult{3} theory{pspw} xc{b3lyp}"
9005 107.335 106.297 100.506 8.347 108.853 AB --> A + B "[C][C] xc{blyp} --> 2 [C] mult{3} xc{blyp}"
9004 118.021 116.206 110.259 0.000 110.259 AB --> A + B "[C][C] theory{pspw} xc{pbe0} --> 2 [C] mult{3} theory{pspw} xc{pbe0}"
8980 118.036 116.222 110.275 0.000 110.275 AB --> A + B "[C][C] theory{pspw4} xc{pbe0} --> 2 [C] mult{3} theory{pspw4} xc{pbe0}"
8965 118.700 116.878 110.940 2.492 113.432 AB --> A + B "[C]#[C] theory{dft} xc{pbe0} --> 2 [C] mult{3} theory{dft} xc{pbe0}"
8964 115.934 114.097 108.157 2.472 110.630 AB --> A + B "[C]#[C] theory{dft} xc{m06-2x} --> 2 [C] mult{3} theory{dft} xc{m06-2x}"
8963 126.541 125.448 119.649 8.158 127.807 AB --> A + B "[C]#[C] theory{dft} xc{lda} --> 2 [C] mult{3} theory{dft} xc{lda}"
8962 138.974 137.227 131.289 0.000 131.289 AB --> A + B "[C][C] theory{pspw} --> 2 [C] mult{3} theory{pspw}"
8961 229.133 227.386 221.448 0.000 221.448 AB --> A + B "[C][C] theory{pspw} --> 2 [C] theory{pspw}"
8960 229.130 227.381 221.443 0.000 221.443 AB --> A + B "[C]#[C] theory{pspw4} --> 2 [C] theory{pspw4}"
8959 110.541 109.498 103.709 8.277 111.986 AB --> A + B "[C]#[C] theory{dft} xc{pbe} --> 2 [C] mult{3} theory{dft} xc{pbe}"
8958 165.785 163.990 158.045 0.000 158.045 AB --> A + B "[C]#[C] theory{pspw} xc{lda} --> 2 [C] mult{3} theory{pspw} xc{lda}"
8957 165.783 163.988 158.044 0.000 158.044 AB --> A + B "[C]#[C] theory{pspw4} xc{lda} --> 2 [C] mult{3} theory{pspw4} xc{lda}"
8956 138.974 137.224 131.287 0.000 131.287 AB --> A + B "[C]#[C] theory{pspw4} --> 2 [C] mult{3} theory{pspw4}"
8955 117.840 116.055 110.118 1.042 111.160 AB --> A + B "[C][C] theory{dft} xc{b3lyp} --> 2 [C] mult{3} theory{dft} xc{b3lyp}"
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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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