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 = [Ir] theory{dft} xc{b3lyp} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{5} are: 55252
Use id=% instead of esmiles to print other entries.
mformula = Ir1
iupac = iridium quintet radical cation
PubChem = 23924
PubChem LCSS = 23924
cas = 7439-88-5
synonyms = 7439-88-5; Ir; Iridium; Iridium black; IRIDIUM ION; iridium atom; iridium(4+); iridium ion (4+); UNII-44448S9773; MFCD00011062; 44448S9773; Iridium metallicum; Iridium, elemental; Iridium, 99.9%, (trace metal basis), powder; Iridium, ion(Ir4 ); hydrido-iridium; Iridium-Mohr; iridium dihydride; Iridium compounds; HSDB 7067; iridium pentahydride; EINECS 231-095-9; Iridium (IV) ion; ACMC-20akpv; Ir/C; DTXSID0064674; CHEBI:49666; CTK2H9657; HSDB 7066; Ir(4+); GKOZUEZYRPOHIO-UHFFFAOYSA-N; 7282AH; Iridium, powder, puriss., 99.9%; AKOS015833373; Iridium foil, 1.0mm (0.04in) thick; Iridium, 5% on calcium carbonate powder; Q877; Iridium foil, 0.05mm (0.002in) thick; Iridium shot, 6-7mm (0.24-0.28in); Iridium wire, 0.125mm (0.005in) dia; CS-0082565; FT-0627287; Iridium, powder, 99.9% trace metals basis; Iridium pellet, approximately 1.3cm (0.5in) dia; Q27461515; I000000010; Iridium, sponge, -20 mesh, 99.9% trace metals basis; Iridium, rod, 100mm, diameter 2.0mm, as drawn, 99.9%; Iridium, rod, 100mm, diameter 3.0mm, as drawn, 99.9%; Iridium, rod, 25mm, diameter 2.0mm, as drawn, 99.9%; Iridium, rod, 25mm, diameter 3.0mm, as drawn, 99.9%; Iridium, rod, 50mm, diameter 2.0mm, as drawn, 99.9%; Iridium, rod, 50mm, diameter 3.0mm, as drawn, 99.9%; Iridium, wire, diam. 0.15 mm, 99.9% trace metals basis; Iridium, wire, diam. 0.5 mm, 99.9% trace metals basis; Iridium slug, 6.0mm (0.24in) dia x 6.0mm (0.24in) length; Iridium, black, powder, -200 mesh, >=99% trace metals basis; Iridium, foil, thickness 0.07 mm, 99.5% trace metals basis; Iridium, foil, thickness 0.1 mm, 99.5% trace metals basis; Iridium, foil, thickness 0.25 mm, 99.9% trace metals basis; Iridium, rod, 4.0 mm diameter, length 25 mm, purity 99.9%; Iridium, rod, 4.0 mm diameter, length 50 mm, purity 99.9%; Iridium, wire reel, 0.1m, diameter 0.1mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.2mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.5mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.8mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 1.0mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 2.0mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.1mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.2mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.5mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.8mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 1.0mm, as drawn, 99.9%; Iridium, wire reel, 0.3m, diameter 0.5mm, as drawn, 99.9%; Iridium, wire reel, 0.4m, diameter 0.5mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.1mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.2mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.5mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.075mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.125mm, as drawn, 99.5%; Iridium, wire reel, 1m, diameter 0.125mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.15mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.177mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.1mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.25mm, as drawn, 99.9%; Iridium, wire reel, 1m, diameter 0.2mm, as drawn, 99.9%; Iridium, wire reel, 2m, diameter 0.125mm, as drawn, 99.5%; Iridium, wire reel, 2m, diameter 0.125mm, as drawn, 99.9%; Iridium, wire reel, 2m, diameter 0.15mm, as drawn, 99.9%; Iridium slug, 6.0mm (0.24in) dia x 12.0mm (0.48in) length; Iridium, foil, 25x25mm, thickness 0.125mm, as rolled, 99.9%; Iridium, foil, 25x25mm, thickness 0.15mm, as rolled, 99.9%; Iridium, foil, 25x25mm, thickness 0.25mm, as rolled, 99.9%; Iridium, foil, thickness 0.1 mm, size 25 x 25 mm, purity 99.9%; Iridium, wire reel, 0.025m, diameter 2.0mm, as drawn, 99.9%; Iridium, wire reel, 0.05m, diameter 0.075mm, as drawn, 99.9%; Iridium, wire reel, 0.05m, diameter 0.1mm, as drawn, 99.9%; Iridium, wire reel, 0.05m, diameter 0.8mm, as drawn, 99.9%; Iridium, wire reel, 0.05m, diameter 1.0mm, as drawn, 99.9%; Iridium, wire reel, 0.05m, diameter 2.0mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.075mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.125mm, as drawn, 99.5%; Iridium, wire reel, 0.1m, diameter 0.125mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.15mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.177mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.25mm, as drawn, 99.9%; Iridium, wire reel, 0.1m, diameter 0.38mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.075mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.125mm, as drawn, 99.5%; Iridium, wire reel, 0.2m, diameter 0.125mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.15mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.177mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.25mm, as drawn, 99.9%; Iridium, wire reel, 0.2m, diameter 0.38mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.075mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.125mm, as drawn, 99.5%; Iridium, wire reel, 0.5m, diameter 0.125mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.15mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.177mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.25mm, as drawn, 99.9%; Iridium, wire reel, 0.5m, diameter 0.38mm, as drawn, 99.9%; Iridium, wire, 0.25 mm diameter, size 100 mm, purity 99.9%; Iridium, wire, 0.25 mm diameter, size 1000 mm, purity 99.9%; Iridium, wire, 0.25 mm diameter, size 200 mm, purity 99.9%; Iridium, wire, 0.25 mm diameter, size 500 mm, purity 99.9%; Iridium, wire, straight, 100mm, diameter 0.5mm, as drawn, 99.9%; Iridium, wire, straight, 100mm, diameter 0.6mm, as drawn, 99.9%; Iridium, wire, straight, 100mm, diameter 0.7mm, as drawn, 99.9%; Iridium, wire, straight, 100mm, diameter 0.8mm, as drawn, 99.9%; Iridium, wire, straight, 100mm, diameter 1.0mm, as drawn, 99.9%; Iridium, wire, straight, 200mm, diameter 0.5mm, as drawn, 99.9%; Iridium, wire, straight, 200mm, diameter 0.6mm, as drawn, 99.9%; Iridium, wire, straight, 200mm, diameter 0.7mm, as drawn, 99.9%; Iridium, wire, straight, 200mm, diameter 0.8mm, as drawn, 99.9%; Iridium, wire, straight, 200mm, diameter 1.0mm, as drawn, 99.9%; Iridium, wire, straight, 500mm, diameter 0.5mm, as drawn, 99.9%; Iridium, wire, straight, 50mm, diameter 0.6mm, as drawn, 99.9%; Iridium, wire, straight, 50mm, diameter 0.7mm, as drawn, 99.9%; Iridium, wire, straight, 50mm, diameter 0.8mm, as drawn, 99.9%; Iridium, wire, straight, 50mm, diameter 1.0mm, as drawn, 99.9%; Iridium, foil, thickness 0.03 mm, size 25 x 25 mm, purity 99.9%; Iridium, powder, 50 max. part. size (micron), weight 5 g, purity 99.9%; Iridium, powder, max. particle size 50 micron, weight 1 g, purity 99.9%; Iridium, powder, max. particle size 50 micron, weight 2 g, purity 99.9%; Iridium, evaporation slug, diam. x L 0.6 cm x 1.2 cm, 99.9% trace metals basis; Iridium, foil, 0.025m coil, thickness 0.05mm, coil width .5mm, as rolled, 99.9%; Iridium, foil, 0.05m coil, thickness 0.05mm, coil width .5mm, as rolled, 99.9%; Iridium, foil, 0.18m coil, thickness 0.05mm, coil width .5mm, as rolled, 99.9%; Iridium, foil, 0.1m coil, thickness 0.05mm, coil width .5mm, as rolled, 99.9%; Iridium, foil, light tested, 25x25mm, thickness 0.025mm, as rolled, 99.9%; Iridium, foil, light tested, 25x25mm, thickness 0.05mm, as rolled, 99.9%; Iridium, foil, light tested, 50x50mm, thickness 0.025mm, as rolled, 99.9%; Iridium, foil, light tested, 50x50mm, thickness 0.05mm, as rolled, 99.9%; Iridium, powder, 850 max. part. size (micron), high purity 99.995%, weight 1 g; Iridium, powder, 850 max. part. size (micron), weight 2 g, high purity 99.995%; Iridium single crystal disc, 10mm (0.39in) dia, 1-2mm (0.04-0.08in) thick, (110) orientation, +/-0.5 degrees; Iridium, microfoil, disks, 10mm, thinness 0.1mum, specific density 224mug/cm2, permanent mylar 3.5mum support, 99.9%; Iridium, microfoil, disks, 25mm, thinness 0.1mum, specific density 224mug/cm2, permanent mylar 3.5mum support, 99.9%
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 = 55252
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-51103-2020-7-19-11:40:20 (download)
homo-beta.cube-51103-2020-7-19-11:40:20 (download)
lumo-alpha.cube-51103-2020-7-19-11:40:20 (download)
lumo-beta.cube-51103-2020-7-19-11:40:20 (download)
mo_orbital_nwchemarrows.out-970476-2020-10-12-22:37:3 (download)
image_resset: api/image_reset/55252
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 47.000000 seconds (0 days 0 hours 0 minutes 47 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 55252
iupac = iridium quintet radical cation
mformula = Ir1
inchi = InChI=1S/Ir
inchikey = GKOZUEZYRPOHIO-UHFFFAOYSA-N
esmiles = [Ir] theory{dft} xc{b3lyp} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{5}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = unknown
charge,mult = 1 5
energy = -103.947569 Hartrees
enthalpy correct.= 0.002359 Hartrees
entropy = 41.659 cal/mol-K
solvation energy = -74.640 kcal/mol solvation_type = COSMO
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 = 1
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 55252
iupac = iridium quintet radical cation
mformula = Ir1
InChI = InChI=1S/Ir
smiles = [Ir]
esmiles = [Ir] theory{dft} xc{b3lyp} basis{unknown} solvation_type{COSMO} ^{1} basisHZ{Def2-TZVP} mult{5}
theory = dft
xc = b3lyp
basis = unknown
charge = 1
mult = 5
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
--- -- --- 58.16 eV
--- -- --- 56.57 eV
--- -- ---
---- ---- --- -- ---
--- -- --- 6 - - - -
6 - - - -
----------
---------- ----------
--- -- ---
--- -- --- ----------
----------
--- -- ---
- - - - -- ---- ----
----------
----------
--- -- ---
--- -- ---LUMO= -1.04 eV
-- -- -- -LUMO= -5.94 eV
HOMO= -8.51 eV++++++++++ HOMO= -9.36 eV++++ ++++
++++ ++++
-11.59 eV+++ ++ +++
spin eig occ ---------------------------- alpha -60.28 1.00 alpha -60.28 1.00 alpha -60.28 1.00 alpha -11.59 1.00 alpha -11.59 1.00 alpha -11.59 1.00 alpha -10.82 1.00 alpha -10.82 1.00 alpha -8.51 1.00 alpha -1.04 0.00 alpha -1.04 0.00 alpha -1.04 0.00 alpha 1.71 0.00 alpha 7.04 0.00 alpha 7.04 0.00 alpha 7.04 0.00 alpha 7.14 0.00 alpha 7.14 0.00 alpha 10.23 0.00 alpha 11.08 0.00 alpha 11.08 0.00 alpha 11.08 0.00 alpha 27.88 0.00 alpha 31.40 0.00 alpha 31.86 0.00 alpha 31.86 0.00 alpha 31.86 0.00 alpha 32.20 0.00 alpha 32.20 0.00 alpha 32.20 0.00 alpha 34.67 0.00 alpha 34.67 0.00 alpha 34.67 0.00 alpha 35.12 0.00 alpha 35.12 0.00 alpha 56.57 0.00 alpha 56.57 0.00 alpha 56.57 0.00 beta -57.42 1.00 beta -57.42 1.00 beta -57.42 1.00 beta -9.36 1.00 beta -9.36 1.00 beta -5.94 0.00 beta -5.94 0.00 beta -5.94 0.00 beta -5.47 0.00 beta -0.30 0.00 beta -0.30 0.00 beta -0.30 0.00 beta 1.97 0.00 beta 7.38 0.00 beta 7.38 0.00 beta 7.80 0.00 beta 7.81 0.00 beta 7.81 0.00 beta 10.74 0.00 beta 12.36 0.00 beta 12.36 0.00 beta 12.36 0.00 beta 28.54 0.00 beta 34.14 0.00 beta 34.14 0.00 beta 34.14 0.00 beta 34.54 0.00 beta 34.54 0.00 beta 34.54 0.00 beta 35.26 0.00 beta 36.00 0.00 beta 36.00 0.00 beta 36.64 0.00 beta 36.64 0.00 beta 36.64 0.00 beta 58.16 0.00 beta 58.16 0.00 beta 58.16 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 3 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = -3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 0.00 0.00 0.00 50.00 0.00 0.00 0.00 100.00 0.00 0.00 0.00 Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Temperature= 298.15 zero-point correction to energy = 0.000 kcal/mol ( 0.000000) vibrational contribution to enthalpy correction = 0.000 kcal/mol ( 0.000000) vibrational contribution to Entropy = 0.000 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 = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -103.947569 (-65228.084 kcal/mol)
- original gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- original gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- original sol Free Energy = -104.083950 (-65313.664 kcal/mol)
- unadjusted DOS sol Free Energy = -104.083950 (-65313.664 kcal/mol)
- model DOS sol Free Energy = -104.083950 (-65313.664 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -103.947569 (-65228.084 kcal/mol)
- original gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- original gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- original sol Free Energy = -104.083950 (-65313.664 kcal/mol)
- unadjusted DOS sol Free Energy = -104.083950 (-65313.664 kcal/mol)
- model DOS sol Free Energy = -104.083950 (-65313.664 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -103.947569 (-65228.084 kcal/mol)
- original gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -103.945210 (-65226.603 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000066 ( 41.659 cal/mol-k,delta= 0.000)
- original gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- model DOS gas Free Energy = -103.965003 (-65239.024 kcal/mol, delta= 0.000)
- original sol Free Energy = -104.083950 (-65313.664 kcal/mol)
- unadjusted DOS sol Free Energy = -104.083950 (-65313.664 kcal/mol)
- model DOS sol Free Energy = -104.083950 (-65313.664 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.000
2 0.000 0.000
3 0.000 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GKOZUEZYRPOHIO-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17055 69.835 70.722 64.627 9.480 74.107 AB --> A + B "[Ir][Ir] --> 2 [Ir]"
17046 117.915 118.803 112.693 5.200 117.893 AB --> A + B "[Ir][Ir] xc{pbe0} --> 2 [Ir] xc{pbe0}"
16804 101.523 102.411 96.316 9.810 106.126 AB --> A + B "[Ir][Ir] xc{pbe} --> 2 [Ir] xc{pbe}"
1388 74.106 74.993 68.883 11.090 79.973 AB --> A + B "[Ir][Ir] xc{pbe0} --> 2 [Ir] xc{pbe0}"
1387 96.290 97.178 91.080 10.590 101.670 AB --> A + B "[Ir][Ir] xc{pbe} --> 2 [Ir] xc{pbe}"
1386 69.630 70.518 64.421 10.220 74.641 AB --> A + B "[Ir][Ir] --> 2 [Ir]"
1361 78.714 79.602 73.533 0.000 73.533 AB --> A + B "[Ir][Ir] theory{pspw4} --> 2 [Ir] 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.