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 = N#[Eu] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} mult{7} are: 78479
Use id=% instead of esmiles to print other entries.
mformula = Eu1N1
iupac = N#[Eu] septet radical
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)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 78479
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-beta.cube-241077-2023-9-20-3:37:2 (download)
lumo-alpha.cube-241077-2023-9-20-3:37:2 (download)
density.cube-241077-2023-9-20-3:37:2 (download)
homo-alpha.cube-241077-2023-9-20-3:37:2 (download)
homo-beta.cube-241077-2023-9-20-3:37:2 (download)
image_resset: api/image_reset/78479
Calculation performed by Eric Bylaska - arrow15.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 7767.600000 seconds (0 days 2 hours 9 minutes 27 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78479
iupac = N#[Eu] septet radical
mformula = Eu1N1
inchi = InChI=1S/Eu.N
inchikey = PSBUJOCDKOWAGJ-UHFFFAOYSA-N
esmiles = N#[Eu] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} mult{7}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 7
energy = -112.991398 Hartrees
enthalpy correct.= 0.006369 Hartrees
entropy = 55.440 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
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78479
iupac = N#[Eu] septet radical
mformula = Eu1N1
InChI = InChI=1S/Eu.N
smiles = N#[Eu]
esmiles = N#[Eu] theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} mult{7}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 7
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- -0.56 eV
---------- - - - - -- -1.50 eV
---- ---- ---- ----
---- ---- ----------LUMO= -3.22 eV
HOMO= -5.12 eV*** ** ***LUMO= -4.70 eV
++ ++ ++ + HOMO= -5.90 eV++++++++++
++++++++++ ++++ ++++
+++ ++ +++
++++++++++ ++++++++++
++++ ++++
++++ ++++ ++++++++++
++++++++++
-49.77 eV++++++++++
-52.53 eV++++++++++
spin eig occ ---------------------------- alpha -5.12 1.00 alpha -5.36 1.00 alpha -5.92 1.00 alpha -5.93 1.00 alpha -6.35 1.00 alpha -6.62 1.00 alpha -7.66 1.00 alpha -7.91 1.00 alpha -8.28 1.00 alpha -14.97 1.00 alpha -29.52 1.00 alpha -29.52 1.00 alpha -30.43 1.00 alpha -52.53 1.00 alpha -0.56 0.00 alpha -1.63 0.00 alpha -2.72 0.00 alpha -2.75 0.00 alpha -3.44 0.00 alpha -3.59 0.00 alpha -4.67 0.00 alpha -4.70 0.00 beta -5.90 1.00 beta -6.44 1.00 beta -6.47 1.00 beta -15.08 1.00 beta -27.17 1.00 beta -27.17 1.00 beta -28.78 1.00 beta -49.77 1.00 beta -1.50 0.00 beta -1.55 0.00 beta -1.82 0.00 beta -1.91 0.00 beta -1.94 0.00 beta -2.35 0.00 beta -2.64 0.00 beta -3.22 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 = 1.918 kcal/mol ( 0.003056) vibrational contribution to enthalpy correction = 1.924 kcal/mol ( 0.003066) vibrational contribution to Entropy = 0.023 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 = 0.003066 kcal/mol ( 1.924 kcal/mol)
- model vibrational DOS enthalpy correction = 0.003066 kcal/mol ( 1.924 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.023 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.023 cal/mol-k)
- original gas Energy = -112.991398 (-70903.172 kcal/mol)
- original gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- original gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= -0.000)
- original sol Free Energy = -113.011371 (-70915.705 kcal/mol)
- unadjusted DOS sol Free Energy = -113.011371 (-70915.705 kcal/mol)
- model DOS sol Free Energy = -113.011371 (-70915.705 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.003066 kcal/mol ( 1.924 kcal/mol)
- model vibrational DOS enthalpy correction = 0.003066 kcal/mol ( 1.924 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.023 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.023 cal/mol-k)
- original gas Energy = -112.991398 (-70903.172 kcal/mol)
- original gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- original gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= -0.000)
- original sol Free Energy = -113.011371 (-70915.705 kcal/mol)
- unadjusted DOS sol Free Energy = -113.011371 (-70915.705 kcal/mol)
- model DOS sol Free Energy = -113.011371 (-70915.705 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.003066 kcal/mol ( 1.924 kcal/mol)
- model vibrational DOS enthalpy correction = 0.003066 kcal/mol ( 1.924 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.025 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.025 cal/mol-k)
- original gas Energy = -112.991398 (-70903.172 kcal/mol)
- original gas Enthalpy = -112.985029 (-70899.176 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -112.985029 (-70899.175 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -112.985029 (-70899.175 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000088 ( 55.440 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000088 ( 55.442 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000088 ( 55.442 cal/mol-k,delta= 0.002)
- original gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -113.011371 (-70915.705 kcal/mol, delta= -0.000)
- original sol Free Energy = -113.011371 (-70915.705 kcal/mol)
- unadjusted DOS sol Free Energy = -113.011371 (-70915.705 kcal/mol)
- model DOS sol Free Energy = -113.011371 (-70915.705 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.514
2 0.000 0.101
3 0.000 0.101
4 0.000 6.886
5 0.000 6.621
6 1342.190 45.778
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PSBUJOCDKOWAGJ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17023 42.042 40.919 38.149 0.000 38.149 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
16874 49013.792 49012.299 49009.421 0.000 49009.421 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
12992 -1513.660 -1515.153 -1518.031 0.000 -1518.031 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
4933 212.158 209.056 205.838 -21.075 184.763 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
3657 188.232 185.082 181.932 -59.685 122.248 AB + C --> AC + B "[Eu+] mult{7} xc{pbe0} + [N][N]=O xc{pbe0} --> [Eu][N] mult{7} xc{pbe0} + [N+]=O xc{pbe0}"
3656 142.272 139.170 135.952 48.875 184.827 AB + C --> AC + B "[Eu+] mult{7} xc{m06-2x} + [N][N]=O xc{m06-2x} --> [Eu][N] mult{7} xc{m06-2x} + [N+]=O xc{m06-2x}"
3655 166.861 163.859 160.842 -41.145 119.697 AB + C --> AC + B "[Eu+] mult{7} xc{b3lyp} + [N][N]=O xc{b3lyp} --> [Eu][N] mult{7} xc{b3lyp} + [N+]=O xc{b3lyp}"
3654 153.992 152.060 149.153 -37.087 112.067 AB + C --> AC + B "[Eu+] mult{7} xc{pbe} + [N][N]=O xc{pbe} --> [Eu][N] mult{7} xc{pbe} + [N+]=O xc{pbe}"
3512 -1513.663 -1514.489 -1520.055 0.000 -1520.055 AB + C --> AC + B "[Eu+] mult{7} theory{pspw4} + [N][N]=O theory{pspw4} --> [Eu][N] mult{7} theory{pspw4} + [N+]=O theory{pspw4}"
All requests to Arrows were successful.
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
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.