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The id(s) for emsiles = Cl[K] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2} are: 72845
Use id=% instead of esmiles to print other entries.
mformula = Cl1K1
iupac = potassium;chloride doublet radical cation
PubChem = 4873
PubChem LCSS = 4873
cas = 7447-40-7
kegg = D02060
synonyms = potassium chloride; 7447-40-7; Sylvite; Enseal; Muriate of potash; Klotrix; Slow-K; Klor-Con; Chlorvescent; Kalitabs; Kaochlor; Neobakasal; Potavescent; Kloren; Pfiklor; Rekawan; Chloropotassuril; Potassium chloride (KCl); KCl-retard Zyma; Klor-Lyte; K-Contin; Kay Ciel; Monopotassium chloride; Potassium monochloride; Kaon-Cl; Chloride of potash; K-Lor; Kay-EM; Kaliumchlorid; Emplets potassium chloride; Potassiumchloride; Kaon-Cl 10; potassium;chloride; Sylvite (KCl); Kali muriaticum; Potassium chloride solution; KCL; UNII-660YQ98I10; Steropotassium; Acronitol; Kaliduron; Kaliglutol; Kalilente; Kaliolite; Miopotasio; Durekal; Durules; Kadalex; Kalcorid; Kaleorid; Kalinorm; Kalipor; Kalipoz; Keylyte; Klorvess; MFCD00011360; Potasion; Potasol; Celeka; Enpott; Natural sylvite; Kato; Kalium Duriles; Kalium Durules; Kalium-Durettes; Rekawan Retard; Kalium Retard; Lento-Kalium; Peter-kal; Kalitrans Retard; Potassium muriate; Durules-K; Kalium-R; Kay-Ciel; Repone K; Diffu-K; K-Lease; Kalinor-Retard P; Kalium SR; Kaon Cl; Lento-K; Micro-K; Super K; Ultra K Chlor; Ultra-K-Chlor; KCL Retard; Potassium chloride, FCC grade; Addi-K; Cena-K; K-Care; K-Grad; K-Norm; Span-K; Clor-K-Zaf; Micro-K Extentcaps; Plus Kalium Retard; Potassium chloride, ACS reagent; Infalyte; Kayciel; Apo-K; CHEBI:32588; K Tab; K-Dur; K-Lyte Cl; K-Sol; K-Tab; Kay-Cee-L; Leo-K; Micro-Kalium Retard; Rum-K; Ten-K; Nu-K; Slow-K tablets; Kalinorm Depottab; Tripotassium trichloride; NSC-77368; 660YQ98I10; 14336-88-0; K-SR; Chlorid draselny [Czech]; Super K (salt); Micro-K LS; Kaon-Cl TABS; Kalium S.R.; Klor-Con M20; Chlorid draselny; Potassium Cl; Buffer Solution, pH 2.00; Buffer Solution, pH 9.00; Potassium chloride, ultra dry; Klor-Con M10; Klor-Con M15; Potassium chloride (K3Cl3); Caswell No. 686; Kaon Cl-10; Micro-K 10; Epiklor; Kali Chloratum; Kali Chloridum; Potassium, Reference Standard Solution; Potassii Chloridum; Klotrix (TN); Klor-con (TN); CCRIS 1962; Klor-Con 10; K-10; HSDB 1252; Kaon-Cl (TN); K-dur (TN); Potassium Chloride 10meq in Plastic Container; Potassium thallium chloride (KTlCl); [KCl]; EINECS 231-211-8; NSC 77368; EPA Pesticide Chemical Code 013904; KCL (TN); Potassium Chloride in Plastic Container; K+10; Sylvine; Kalii chloridum; Potassium chloride [USP:JAN]; Potassium chloride 30meq in plastic container; Potassium chloride 40meq in plastic container; Cl.K; K.Cl; potassium chloride salt; Potassium Chloride,(S); Chloride (as potassium); Potassium (as chloride); Potassium chloride 20meq in plastic container; WLN: KA G; EC 231-211-8; Potassium chloride (KCl);; Buffer Solution, pH 1.01; K+8; ISA (ionic strength adjustment solution: 1 M KCl); INS NO.508; Potassium Chloride, Food Grade; CHEMBL1200731; DTXSID5021178; Potassium Chloride (FRU Grade); Buffer Concentrate, pH 10.01; Potassium chloride (JP17/USP); INS-508; Potassium chloride solution, 1 M; Potassium chloride solution, 20%; Potassium chloride, Optical Grade; Potassium chloride, LR, >=99%; AMY37139; CS-B1714; NSC77368; Potassium chloride, ACS, 99.5%; STR03715; Potassium Chloride - Drilling Grade; Potassium chloride solution, 3.3 M; 1992AH; 8784AF; Potassium chloride, AR, >=99.5%; AKOS015902779; AKOS024438069; AKOS024457458; Potassium chloride 3M aqueous solution; Potassium chloride solution, 0.01 M; DB00761; Potassium chloride, 1M aqueous solution; Potassium chloride, BioXtra, >=99.0%; Potassium chloride, BP, Ph. Eur. grade; E508; Potassium chloride Biochemical Grade = 99%; B7289; E 508; E-508; FT-0645107; P1757; Potassium chloride, ACS reagent, >=99.0%; Potassium chloride, p.a., 99.0-100.5%; Potassium Chloride (Technical Grade, Type A); Potassium Chloride (Technical Grade, Type B); Potassium chloride, 99.997% (metals basis); D02060; Potassium chloride, BioUltra, >=99.5% (AT); Potassium chloride, ReagentPlus(R), >=99.0%; Potassium chloride solution, in H2O (saturated); Potassium chloride, 99.999% trace metals basis; Potassium chloride, SAJ first grade, >=99.0%; Potassium chloride, tested according to Ph.Eur.; Potassium chloride, Trace metals grade 99.99%; Potassium chloride, >=99.99% trace metals basis; Potassium chloride, 0.85M, Conductivity Standard; Potassium chloride, ACS reagent, 99.0-100.5%; Potassium chloride, JIS special grade, >=99.5%; Potassium chloride, Spectroscopy Grade, Ultrapure; Potassium chloride, USP special, 99.0-100.5%; Potassium chloride, Vetec(TM) reagent grade, 99%; Q184630; Potassium chloride, 0.005M, Conductivity Standard; Potassium chloride, 0.007M, Conductivity Standard; Potassium chloride, 0.010M, Conductivity Standard; Potassium chloride, 0.0145M, Conductivity Standard; Potassium chloride, 0.0375M, Conductivity Standard; Potassium chloride, 0.0765M, Conductivity Standard; Potassium chloride, 0.117M, Conductivity Standard; Potassium chloride, 0.159M, Conductivity Standard; Potassium chloride, 1M aqueous solution, RNAse free; Potassium chloride, puriss. p.a., >=99.5% (AT); Potassium chloride solution, BioUltra, ~3 M in H2O; Potassium chloride, 0.00017M, Conductivity Standard; Potassium chloride, 0.00068M, Conductivity Standard; Potassium chloride, for molecular biology, >=99.0%; Potassium chloride, ~0.000027M, Conductivity Standard; Potassium chloride, meets EP, USP testing specifications; UNII-HJT620308C component WCUXLLCKKVVCTQ-UHFFFAOYSA-M; ISA (ionic strength adjustment solution: 1 M KCl), 1 M KCl; Potassium chloride crystal optic disc, 13mm x 2mm, unpolished; Potassium chloride crystal optic disc, 25mm x 5mm, unpolished; Potassium chloride crystal optic disc, 32mm x 3mm, unpolished; Potassium chloride solution, standard, solution (volumetric), 1.0 M; Potassium chloride, BioUltra, for molecular biology, >=99.5% (AT); Potassium standard for AAS, ready-to-use, traceable to BAM, in H2O; Potassium chloride crystal optic disc, 13mm x 1mm, polished both sides; Potassium chloride crystal optic disc, 13mm x 2mm, polished both sides; Potassium chloride crystal optic disc, 22mm x 4mm, polished both sides; Potassium chloride crystal optic disc, 25mm x 2mm, polished both sides; Potassium chloride crystal optic disc, 25mm x 4mm, polished both sides; Potassium chloride crystal optic disc, 32mm x 3mm, polished both sides; Potassium chloride crystal optic disc, 38mm x 6mm, polished both sides; Potassium chloride crystal optic rectangle, 30mm x 15mm x 4mm, unpolished; Potassium chloride crystal optic rectangle, 41mm x 23mm x 6mm, unpolished; Potassium chloride solution, BioUltra, for molecular biology, ~1 M in H2O; Potassium chloride, anhydrous, beads, -10 mesh, 99.99% trace metals basis; Potassium chloride, NIST SRM 1655, KCl (cr) for solution calorimetry; Potassium chloride, United States Pharmacopeia (USP) Reference Standard; Potassium chloride crystal optic disc, 32mm x 3mm (drilled), polished both sides; Potassium chloride crystal optic rectangle, 30mm x 15mm x 4mm, polished both sides; Potassium chloride crystal optic rectangle, 38.5mm x 19.5mm x 4mm, unpolished; Potassium chloride solution, 0.075 M, sterile-filtered, BioXtra, suitable for cell culture; Potassium chloride solution, conductance standard A acc. to ISO 7888, 0.1 M KCl; Potassium chloride solution, conductance standard B acc. to ISO 7888, 0.01 M KCl; Potassium chloride solution, conductance standard C acc. to ISO 7888, 0.001 M KCl; Potassium chloride solution, conductivity 11.67 mS/cm at 20 C, analytical standard; Potassium chloride, anhydrous, beads, -10 mesh, 99.999% trace metals basis; Potassium chloride, anhydrous, free-flowing, Redi-Dri(TM), ACS reagent, >=99%; Potassium chloride, anhydrous, free-flowing, Redi-Dri(TM), ReagentPlus(R), >=99%; Potassium Chloride, Pharmaceutical Secondary Standard; Certified Reference Material; Potassium chloride, puriss. p.a., reag. ISO, reag. Ph. Eur., 99.5-100.5%; Potassium atomic spectroscopy standard concentrate 1.00 g K, for 1 l standard solution, 1.00 g/L, analytical standard; Potassium atomic spectroscopy standard concentrate 10.00 g K, 10.00 g/L, for 1L standard solution, analytical standard; Potassium chloride crystal optic rectangle, 30mm x 15mm x 4mm, (drilled), polished both sides; Potassium chloride crystal optic rectangle, 38.5mm x 19.5mm x 4mm, (drilled), polished both sides; Potassium chloride, powder, BioReagent, suitable for cell culture, suitable for insect cell culture, >=99.0%; Potassium chloride, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, E508, 99-100.5% (AT), <=0.0001% Al; Potassium standard solution, suitable for atomic absorption spectrometry, 1000 ppm K+, 1 mg/mL K+
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 = 72845
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-708983-2022-5-5-8:23:38 (download)
homo-beta.cube-708983-2022-5-5-8:23:38 (download)
lumo-alpha.cube-708983-2022-5-5-8:23:38 (download)
lumo-beta.cube-708983-2022-5-5-8:23:38 (download)
mo_orbital_nwchemarrows-2024-10-25-18-23-186193.out-539174-2024-10-25-13:37:1 (download)
image_resset: api/image_reset/72845
Calculation performed by Eric Bylaska - constance.pnl.gov
Numbers of cpus used for calculation = 48
Calculation walltime = 172.800000 seconds (0 days 0 hours 2 minutes 52 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 72845
iupac = potassium;chloride doublet radical cation
mformula = Cl1K1
inchi = InChI=1S/ClH.K/h1H;/q;+1/p-1
inchikey = WCUXLLCKKVVCTQ-UHFFFAOYSA-M
esmiles = Cl[K] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 1 2
energy = -1059.936917 Hartrees
enthalpy correct.= 0.004262 Hartrees
entropy = 59.948 cal/mol-K
solvation energy = -68.693 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.127 kcal/mol
Honig cavity dispersion = 6.337 kcal/mol
ASA solvent accesible surface area = 253.474 Angstrom2
ASA solvent accesible volume = 326.191 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 = 72845
iupac = potassium;chloride doublet radical cation
mformula = Cl1K1
InChI = InChI=1S/ClH.K/h1H;/q;+1/p-1
smiles = Cl[K]
esmiles = Cl[K] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 1
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 64.95 eV ---------- 65.25 eV
---- ---- -- -- -- -
-- -- -- - --- -- ---
----------
- - - - -- - - - - --
---------- ----------
---------- ----------
---------- ----------
---- ---- ---- ----
---------- ----------
--- -- --- --- -- ---
- - - - -- 8 - - - -
- - - - -- ---- ----
---------- ----------
--- -- --- --- -- ---
10 - - - - 10 - - - -
8 - - - -LUMO= -0.60 eV 8 - - - -
----------LUMO= -6.65 eV
HOMO= -9.77 eV+++ ++ +++ HOMO= -9.33 eV++++ ++++
+++ ++ +++ ++ ++ ++ +
++++++++++
-37.47 eV++++++++++ -37.47 eV++++++++++
spin eig occ ---------------------------- alpha -37.47 1.00 alpha -23.17 1.00 alpha -20.22 1.00 alpha -20.22 1.00 alpha -20.22 1.00 alpha -11.08 1.00 alpha -9.88 1.00 alpha -9.77 1.00 alpha -0.60 0.00 alpha 0.05 0.00 alpha 0.13 0.00 alpha 0.14 0.00 alpha 0.26 0.00 alpha 0.72 0.00 alpha 0.80 0.00 alpha 0.80 0.00 alpha 1.78 0.00 alpha 1.91 0.00 alpha 2.17 0.00 alpha 2.19 0.00 alpha 2.89 0.00 alpha 2.89 0.00 alpha 3.09 0.00 alpha 3.21 0.00 alpha 3.23 0.00 alpha 3.27 0.00 alpha 3.44 0.00 alpha 3.45 0.00 alpha 4.31 0.00 alpha 6.88 0.00 alpha 10.72 0.00 alpha 10.75 0.00 alpha 10.90 0.00 alpha 11.40 0.00 alpha 11.74 0.00 alpha 12.09 0.00 alpha 12.38 0.00 alpha 12.74 0.00 alpha 13.51 0.00 alpha 13.54 0.00 alpha 14.01 0.00 alpha 14.55 0.00 alpha 14.72 0.00 alpha 17.43 0.00 alpha 19.66 0.00 alpha 19.66 0.00 alpha 21.01 0.00 alpha 30.27 0.00 alpha 44.82 0.00 alpha 53.96 0.00 alpha 53.97 0.00 alpha 54.20 0.00 alpha 54.21 0.00 alpha 55.49 0.00 alpha 59.26 0.00 alpha 60.29 0.00 alpha 61.76 0.00 alpha 61.85 0.00 alpha 61.91 0.00 alpha 62.49 0.00 alpha 63.36 0.00 alpha 64.95 0.00 beta -37.47 1.00 beta -21.71 1.00 beta -20.22 1.00 beta -20.22 1.00 beta -20.21 1.00 beta -9.44 1.00 beta -9.33 1.00 beta -6.65 0.00 beta -0.59 0.00 beta 0.06 0.00 beta 0.13 0.00 beta 0.15 0.00 beta 0.27 0.00 beta 0.74 0.00 beta 0.80 0.00 beta 0.84 0.00 beta 1.80 0.00 beta 1.93 0.00 beta 2.18 0.00 beta 2.34 0.00 beta 2.89 0.00 beta 2.91 0.00 beta 3.10 0.00 beta 3.21 0.00 beta 3.23 0.00 beta 3.30 0.00 beta 3.44 0.00 beta 3.48 0.00 beta 4.38 0.00 beta 6.88 0.00 beta 11.53 0.00 beta 11.73 0.00 beta 11.87 0.00 beta 12.21 0.00 beta 12.34 0.00 beta 12.49 0.00 beta 12.85 0.00 beta 12.93 0.00 beta 13.55 0.00 beta 13.57 0.00 beta 14.21 0.00 beta 14.77 0.00 beta 14.84 0.00 beta 17.56 0.00 beta 19.66 0.00 beta 19.66 0.00 beta 21.07 0.00 beta 30.27 0.00 beta 45.27 0.00 beta 53.96 0.00 beta 53.97 0.00 beta 54.21 0.00 beta 54.22 0.00 beta 55.53 0.00 beta 60.54 0.00 beta 60.69 0.00 beta 61.98 0.00 beta 62.83 0.00 beta 62.89 0.00 beta 63.38 0.00 beta 63.46 0.00 beta 65.25 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 0.97 0.97 0.00 100.00 0.82 0.82 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 = 0.131 kcal/mol ( 0.000208) vibrational contribution to enthalpy correction = 0.602 kcal/mol ( 0.000959) vibrational contribution to Entropy = 3.626 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 = 0.000959 kcal/mol ( 0.602 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000006 ( 3.639 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1059.936917 (-665120.452 kcal/mol)
- original gas Enthalpy = -1059.932655 (-665117.777 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1059.932655 (-665117.777 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -1059.933614 (-665118.379 kcal/mol, delta= -0.602)
- original gas Entropy = 0.000096 ( 59.948 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000096 ( 59.960 cal/mol-k,delta= 0.012)
- model DOS gas Entropy = 0.000090 ( 56.322 cal/mol-k,delta= -3.626)
- original gas Free Energy = -1059.961138 (-665135.651 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1059.961144 (-665135.655 kcal/mol, delta= -0.004)
- model DOS gas Free Energy = -1059.960374 (-665135.172 kcal/mol, delta= 0.479)
- original sol Free Energy = -1060.070607 (-665204.344 kcal/mol)
- unadjusted DOS sol Free Energy = -1060.070613 (-665204.347 kcal/mol)
- model DOS sol Free Energy = -1060.069843 (-665203.864 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.000938 kcal/mol ( 0.588 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000006 ( 3.909 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1059.936917 (-665120.452 kcal/mol)
- original gas Enthalpy = -1059.932655 (-665117.777 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1059.932676 (-665117.791 kcal/mol, delta= -0.013)
- model DOS gas Enthalpy = -1059.933614 (-665118.379 kcal/mol, delta= -0.602)
- original gas Entropy = 0.000096 ( 59.948 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000096 ( 60.230 cal/mol-k,delta= 0.282)
- model DOS gas Entropy = 0.000090 ( 56.322 cal/mol-k,delta= -3.626)
- original gas Free Energy = -1059.961138 (-665135.651 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1059.961294 (-665135.749 kcal/mol, delta= -0.098)
- model DOS gas Free Energy = -1059.960374 (-665135.172 kcal/mol, delta= 0.479)
- original sol Free Energy = -1060.070607 (-665204.344 kcal/mol)
- unadjusted DOS sol Free Energy = -1060.070762 (-665204.441 kcal/mol)
- model DOS sol Free Energy = -1060.069843 (-665203.864 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.000816 kcal/mol ( 0.512 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000005 ( 3.253 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -1059.936917 (-665120.452 kcal/mol)
- original gas Enthalpy = -1059.932655 (-665117.777 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1059.932798 (-665117.867 kcal/mol, delta= -0.090)
- model DOS gas Enthalpy = -1059.933614 (-665118.379 kcal/mol, delta= -0.602)
- original gas Entropy = 0.000096 ( 59.948 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000095 ( 59.575 cal/mol-k,delta= -0.373)
- model DOS gas Entropy = 0.000090 ( 56.322 cal/mol-k,delta= -3.626)
- original gas Free Energy = -1059.961138 (-665135.651 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1059.961104 (-665135.630 kcal/mol, delta= 0.021)
- model DOS gas Free Energy = -1059.960374 (-665135.172 kcal/mol, delta= 0.479)
- original sol Free Energy = -1060.070607 (-665204.344 kcal/mol)
- unadjusted DOS sol Free Energy = -1060.070573 (-665204.322 kcal/mol)
- model DOS sol Free Energy = -1060.069843 (-665203.864 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 8.019
2 -0.000 10.149
3 0.000 10.634
4 0.000 7.984
5 0.000 10.148
6 91.490 13.067
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = WCUXLLCKKVVCTQ-UHFFFAOYSA-M
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17346 650.078 650.966 645.856 -305.742 340.114 AB --> A + B "[K]Cl ^{1} --> [K++] + [Cl-]"
17345 650.078 650.966 645.856 -305.742 340.114 AB --> A + B "[K]Cl ^{1} --> [K++] + [Cl-]"
12879 -23.232 -24.652 -28.334 0.000 -28.334 AB + C --> AC + B "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
7016 -37.707 -39.251 -42.869 -32.586 -75.455 AB + C --> AC + B "[K] + ClC(Cl)(Cl)Cl --> Cl[K] + Cl[C](Cl)Cl"
7003 -24.380 -25.791 -29.896 0.000 -29.896 AB + C --> AC + B "[K] theory{pspw} + ClC(Cl)(Cl)Cl theory{pspw} --> Cl[K] theory{pspw} + Cl[C](Cl)Cl theory{pspw}"
7002 -23.234 -24.668 -28.367 0.000 -28.367 AB + C --> AC + B "[K] theory{pspw4} + ClC(Cl)(Cl)Cl theory{pspw4} --> Cl[K] theory{pspw4} + Cl[C](Cl)Cl theory{pspw4}"
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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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