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 = [Si][Si] theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{0} mult{3} are: 67105
Use id=% instead of esmiles to print other entries.
mformula = Si2
iupac = lambda3-silanylidynesilicon triplet radical
PubChem = 6327126
PubChem LCSS = 6327126
cas = 1590-87-0
synonyms = disilicon; 1590-87-0; lambda3-silanylidynesilicon; Disilicon dihydride; UNII-L4684339WI; L4684339WI; Silicon dimer; EINECS 216-466-5; SiH2=SiH2; Disilane, electronic grade; Disilene-1,2-diylideneradical; CHEBI:30590; DTXSID40166558; DTXSID50165597; MFCD00054678; AKOS025294629; FT-0693256; J-700172; Q27113884; 12597-35-2; 36835-58-2; SI2
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 = 67105
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-816991-2021-11-21-14:47:47 (download)
homo-alpha.cube-816991-2021-11-21-14:47:47 (download)
homo-beta.cube-816991-2021-11-21-14:47:47 (download)
lumo-alpha.cube-816991-2021-11-21-14:47:47 (download)
lumo-beta.cube-816991-2021-11-21-14:47:47 (download)
image_resset: api/image_reset/67105
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 1760.300000 seconds (0 days 0 hours 29 minutes 20 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 67105
iupac = lambda3-silanylidynesilicon triplet radical
mformula = Si2
inchi = InChI=1S/Si2/c1-2
inchikey = NTQGILPNLZZOJH-UHFFFAOYSA-N
esmiles = [Si][Si] theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{0} mult{3}
calculation_type = ov
theory = pspw4
xc = pbe0
basis = 100.0 Ry
charge,mult = 0 3
energy = -7.696502 Hartrees
enthalpy correct.= 0.004687 Hartrees
entropy = 54.013 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
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 Si1 Si2 2.24197
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 67105
iupac = lambda3-silanylidynesilicon triplet radical
mformula = Si2
InChI = InChI=1S/Si2/c1-2
smiles = [Si][Si]
esmiles = [Si][Si] theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{0} mult{3}
theory = pspw4
xc = pbe0
basis = 100.0 Ry
charge = 0
mult = 3
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---- ---- 0.92 eV
-- -- -- - 0.67 eV ----------
----------
----------
----------
---- ----
---- ----LUMO= -2.31 eV
---- ----LUMO= -3.59 eV
HOMO= -6.06 eV++++++++++ HOMO= -5.85 eV++++++++++
++++ ++++
++++++++++
++++++++++
-13.61 eV++++++++++
-15.09 eV++++++++++
spin eig occ ---------------------------- alpha -6.06 1.00 alpha -6.72 1.00 alpha -6.72 1.00 alpha -10.58 1.00 alpha -15.09 1.00 alpha 0.67 0.00 alpha 0.67 0.00 alpha 0.65 0.00 alpha 0.60 0.00 alpha 0.31 0.00 alpha -0.36 0.00 alpha -2.31 0.00 alpha -2.31 0.00 beta -5.85 1.00 beta -9.69 1.00 beta -13.61 1.00 beta 0.92 0.00 beta 0.89 0.00 beta 0.50 0.00 beta -0.19 0.00 beta -1.12 0.00 beta -1.12 0.00 beta -3.59 0.00 beta -3.59 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 = 0.734 kcal/mol ( 0.001169) vibrational contribution to enthalpy correction = 0.868 kcal/mol ( 0.001384) vibrational contribution to Entropy = 0.625 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 = 0.001384 kcal/mol ( 0.868 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001384 kcal/mol ( 0.868 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.625 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.625 cal/mol-k)
- original gas Energy = -7.696502 (-4829.628 kcal/mol)
- original gas Enthalpy = -7.691815 (-4826.687 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -7.691815 (-4826.686 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -7.691815 (-4826.686 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000086 ( 54.013 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000086 ( 54.013 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000086 ( 54.013 cal/mol-k,delta= 0.000)
- original gas Free Energy = -7.717478 (-4842.791 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -7.717478 (-4842.791 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -7.717478 (-4842.791 kcal/mol, delta= -0.000)
- original sol Free Energy = -7.717478 (-4842.791 kcal/mol)
- unadjusted DOS sol Free Energy = -7.717478 (-4842.791 kcal/mol)
- model DOS sol Free Energy = -7.717478 (-4842.791 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001386 kcal/mol ( 0.870 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001386 kcal/mol ( 0.870 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.636 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.636 cal/mol-k)
- original gas Energy = -7.696502 (-4829.628 kcal/mol)
- original gas Enthalpy = -7.691815 (-4826.687 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -7.691812 (-4826.685 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -7.691812 (-4826.685 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000086 ( 54.013 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000086 ( 54.024 cal/mol-k,delta= 0.011)
- model DOS gas Entropy = 0.000086 ( 54.024 cal/mol-k,delta= 0.011)
- original gas Free Energy = -7.717478 (-4842.791 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -7.717481 (-4842.792 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -7.717481 (-4842.792 kcal/mol, delta= -0.002)
- original sol Free Energy = -7.717478 (-4842.791 kcal/mol)
- unadjusted DOS sol Free Energy = -7.717481 (-4842.792 kcal/mol)
- model DOS sol Free Energy = -7.717481 (-4842.792 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001394 kcal/mol ( 0.875 kcal/mol)
- model vibrational DOS enthalpy correction = 0.001394 kcal/mol ( 0.875 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.672 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.672 cal/mol-k)
- original gas Energy = -7.696502 (-4829.628 kcal/mol)
- original gas Enthalpy = -7.691815 (-4826.687 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -7.691804 (-4826.680 kcal/mol, delta= 0.006)
- model DOS gas Enthalpy = -7.691804 (-4826.680 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000086 ( 54.013 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000086 ( 54.060 cal/mol-k,delta= 0.047)
- model DOS gas Entropy = 0.000086 ( 54.060 cal/mol-k,delta= 0.047)
- original gas Free Energy = -7.717478 (-4842.791 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -7.717490 (-4842.798 kcal/mol, delta= -0.008)
- model DOS gas Free Energy = -7.717490 (-4842.798 kcal/mol, delta= -0.008)
- original sol Free Energy = -7.717478 (-4842.791 kcal/mol)
- unadjusted DOS sol Free Energy = -7.717490 (-4842.798 kcal/mol)
- model DOS sol Free Energy = -7.717490 (-4842.798 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 1.539
2 0.000 1.539
3 0.000 53.840
4 0.000 1.541
5 0.000 1.540
6 513.560 0.001
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NTQGILPNLZZOJH-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
9482 48.107 48.034 42.577 1.250 43.827 AB --> A + B "[Si][Si] xc{b3lyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9477 60.500 61.388 55.939 0.840 56.779 AB --> A + B "[Si][Si] xc{blyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{blyp} basis{Def2-TZVPD}"
9472 48.761 48.662 43.186 1.700 44.886 AB --> A + B "[Si][Si] xc{pbe0} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9467 61.950 62.838 57.383 0.730 58.113 AB --> A + B "[Si][Si] xc{pbe} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe} basis{Def2-TZVPD}"
9462 75.872 76.760 71.295 0.880 72.175 AB --> A + B "[Si][Si] xc{lda} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{lda} basis{Def2-TZVPD}"
9455 56.726 57.614 52.147 0.000 52.147 AB --> A + B "[Si][Si] theory{pspw4} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw4} xc{b3lyp}"
9454 56.366 57.254 51.785 0.000 51.785 AB --> A + B "[Si][Si] theory{pspw} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw} xc{b3lyp}"
9453 45.402 45.342 39.895 1.510 41.405 AB --> A + B "[Si][Si] xc{b3lyp} --> 2 [Si] mult{3} xc{b3lyp}"
9367 74.022 74.910 69.426 0.000 69.426 AB --> A + B "[Si][Si] mult{3} theory{pspw4} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw4} xc{b3lyp}"
9366 73.728 74.616 69.131 0.000 69.131 AB --> A + B "[Si][Si] mult{3} theory{pspw} xc{b3lyp} --> 2 [Si] mult{3} theory{pspw} xc{b3lyp}"
9365 71.173 71.155 65.783 -1.680 64.103 AB --> A + B "[Si][Si] mult{3} xc{b3lyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{b3lyp} basis{Def2-TZVPD}"
9364 68.906 68.899 63.538 -1.530 62.008 AB --> A + B "[Si][Si] mult{3} xc{b3lyp} --> 2 [Si] mult{3} xc{b3lyp}"
9350 75.972 76.859 71.390 0.000 71.390 AB --> A + B "[Si][Si] mult{3} theory{pspw4} xc{blyp} --> 2 [Si] mult{3} theory{pspw4} xc{blyp}"
9349 75.977 76.865 71.396 0.000 71.396 AB --> A + B "[Si][Si] mult{3} theory{pspw} xc{blyp} --> 2 [Si] mult{3} theory{pspw} xc{blyp}"
9348 74.524 74.528 69.183 -1.670 67.513 AB --> A + B "[Si][Si] mult{3} xc{blyp} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{blyp} basis{Def2-TZVPD}"
9347 72.311 72.323 66.990 -1.480 65.510 AB --> A + B "[Si][Si] mult{3} xc{blyp} --> 2 [Si] mult{3} xc{blyp}"
9333 77.183 77.200 71.898 0.000 71.898 AB --> A + B "[Si][Si] mult{3} theory{pspw4} xc{pbe0} --> 2 [Si] mult{3} theory{pspw4} xc{pbe0}"
9332 76.853 76.867 71.561 0.000 71.561 AB --> A + B "[Si][Si] mult{3} theory{pspw} xc{pbe0} --> 2 [Si] mult{3} theory{pspw} xc{pbe0}"
9331 73.685 73.647 68.257 -1.460 66.797 AB --> A + B "[Si][Si] mult{3} xc{pbe0} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe0} basis{Def2-TZVPD}"
9330 71.433 71.402 66.020 -1.410 64.610 AB --> A + B "[Si][Si] mult{3} xc{pbe0} --> 2 [Si] mult{3} xc{pbe0}"
9316 81.340 82.228 76.752 0.000 76.752 AB --> A + B "[Si][Si] mult{3} theory{pspw4} xc{pbe} --> 2 [Si] mult{3} theory{pspw4} xc{pbe}"
9315 81.345 82.233 76.757 0.000 76.757 AB --> A + B "[Si][Si] mult{3} theory{pspw} xc{pbe} --> 2 [Si] mult{3} theory{pspw} xc{pbe}"
9314 81.672 82.560 77.089 -1.750 75.339 AB --> A + B "[Si][Si] mult{3} xc{pbe} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{pbe} basis{Def2-TZVPD}"
9313 80.352 81.240 75.773 -1.510 74.263 AB --> A + B "[Si][Si] mult{3} xc{pbe} --> 2 [Si] mult{3} xc{pbe}"
9303 93.500 94.388 88.904 0.000 88.904 AB --> A + B "[Si][Si] mult{3} theory{pspw4} xc{lda} --> 2 [Si] mult{3} theory{pspw4} xc{lda}"
9302 93.504 94.392 88.907 0.000 88.907 AB --> A + B "[Si][Si] mult{3} theory{pspw} xc{lda} --> 2 [Si] mult{3} theory{pspw} xc{lda}"
9301 93.206 93.176 87.792 -1.420 86.372 AB --> A + B "[Si][Si] mult{3} xc{lda} basis{Def2-TZVPD} --> 2 [Si] mult{3} xc{lda} basis{Def2-TZVPD}"
9300 91.199 91.177 85.801 -1.460 84.341 AB --> A + B "[Si][Si] mult{3} xc{lda} --> 2 [Si] mult{3} xc{lda}"
9149 59.249 60.137 54.684 0.000 54.684 AB --> A + B "[Si][Si] theory{pspw4} xc{blyp} --> 2 [Si] mult{3} theory{pspw4} xc{blyp}"
9148 59.255 60.143 54.690 0.000 54.690 AB --> A + B "[Si][Si] theory{pspw} xc{blyp} --> 2 [Si] mult{3} theory{pspw} xc{blyp}"
9147 59.135 60.023 54.580 1.120 55.700 AB --> A + B "[Si][Si] xc{blyp} --> 2 [Si] mult{3} xc{blyp}"
9106 55.708 56.596 51.120 0.000 51.120 AB --> A + B "[Si][Si] theory{pspw4} xc{pbe0} --> 2 [Si] mult{3} theory{pspw4} xc{pbe0}"
9105 55.296 56.184 50.707 0.000 50.707 AB --> A + B "[Si][Si] theory{pspw} xc{pbe0} --> 2 [Si] mult{3} theory{pspw} xc{pbe0}"
9104 46.121 46.033 40.565 1.780 42.345 AB --> A + B "[Si][Si] xc{pbe0} --> 2 [Si] mult{3} xc{pbe0}"
9077 60.955 61.843 56.383 0.000 56.383 AB --> A + B "[Si][Si] theory{pspw4} xc{pbe} --> 2 [Si] mult{3} theory{pspw4} xc{pbe}"
9076 60.961 61.849 56.389 0.000 56.389 AB --> A + B "[Si][Si] theory{pspw} xc{pbe} --> 2 [Si] mult{3} theory{pspw} xc{pbe}"
9075 60.656 61.544 56.094 1.000 57.094 AB --> A + B "[Si][Si] xc{pbe} --> 2 [Si] mult{3} xc{pbe}"
9024 76.615 77.503 72.034 0.000 72.034 AB --> A + B "[Si][Si] theory{pspw4} xc{lda} --> 2 [Si] mult{3} theory{pspw4} xc{lda}"
9023 76.621 77.509 72.040 0.000 72.040 AB --> A + B "[Si][Si] theory{pspw} xc{lda} --> 2 [Si] mult{3} theory{pspw} xc{lda}"
9022 74.556 75.444 69.984 0.970 70.954 AB --> A + B "[Si][Si] xc{lda} --> 2 [Si] mult{3} xc{lda}"
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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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