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The id(s) for emsiles = II theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{Def2-TZVP} are: 78299
Use id=% instead of esmiles to print other entries.
mformula = I2
iupac = molecular iodine
PubChem = 807
PubChem LCSS = 807
cas = 7553-56-2
kegg = C01382 D00108
synonyms = 7553-56-2; I; Iodine; Molecular iodine; Diiodine; Iodine crystals; Iodine sublimed; Tincture iodine; Vistarin; Eranol; Iodio; Iode; Iosan superdip; Jood; Iodine-127; Iodine colloidal; Actomar; Iodine tincture; Iodine Tincture USP; Jodosan; Tegodyne; Iodum; Caswell No. 501; Iodine strong; Iodio [Italian]; Jood [Dutch]; Iodine (resublimed); IODE [French]; Iodine [JAN]; Iodine ((127)I2); HSDB 34; CCRIS 9223; Jod [German, Polish]; I2; Iodine mild; 12190-71-5; EINECS 231-442-4; NSC 42355; NSC-42355; DTXSID7034672; Jod; UNII-9679TC07X4; CHEBI:17606; Iodine [USP:JAN]; MFCD00011355; 9679TC07X4; EPA Pesticide Chemical Code 046905; AI3-08544; DTXCID5014672; EC 231-442-4; iodine (ii); Iodine, crystalline; NSC42355; Iodine131; IODINE [II]; IODINE (MART.); IODINE [MART.]; Jod (GERMAN, POLISH); IODINE (EP IMPURITY); IODINE [EP IMPURITY]; IODINE (EP MONOGRAPH); IODINE [EP MONOGRAPH]; IODINE (USP MONOGRAPH); IODINE [USP MONOGRAPH]; diiodane; Iodine 127; 131I; iodine-iodide; iodonium iodide; Cadex; Diatomic iodine; Iodine,; Iodine, elemental; Iodine (ACN; I2I; Cadex (TN); Iodine, ACS reagent; IODINE-MOLECULE; IODEL FD; 1ODINE; Iodine lump, ultra dry; IODINE [VANDF]; IODINE [HSDB]; IODIUM [HPUS]; Iodine (JP17/USP); IODINE [WHO-DD]; IODINE [WHO-IP]; IODINE [MI]; Iodine, resublimed crystals; IODINE MILD [VANDF]; IODINE MOLECULE (I2); IODINE STRONG [VANDF]; IODUM [WHO-IP LATIN]; IODINE (127I2); CHEMBL1201225; Iodine, 99.99% metals basis; Iodine, AR, >=99.8%; Iodine, LR, >=99.5%; CHEBI:36897; AMY39508; BCP31677; Tox21_301294; MFCD00164163; AKOS015902439; Iodine spheres, ultra dry, -10 mesh; DB05382; Iodine, 99.999% trace metals basis; Iodine, SAJ first grade, >=99.0%; Iodine, >=99.99% trace metals basis; Iodine, USP, 99.8-100.5%; Iodine, JIS special grade, >=99.8%; Iodine, Vetec(TM) reagent grade, 99%; NCGC00257544-01; 8031-47-8; BP-21210; Iodine, ACS reagent, >=99.8%, solid; Iodine, ReagentPlus(R), >=99%, chips; LS-84139; CAS-7553-56-2; Iodine, purum p.a., >=99.5% (RT); Diiodine;IODUM; Jood; Iode; Jod; LUGOL; Iodine, resublimed crystals, Puratronic(R); FT-0627248; FT-0696506; I0604; C01382; D00108; Iodine, ReagentPlus(R), >=99.8% (titration); Q2064483; Iodine, puriss., >=99.5% (RT), particles (round); Iodine spheres, ultra dry, -10 mesh, 99.998% metals basis; Iodine, anhydrous, beads, -10 mesh, 99.999% trace metals basis; Iodine, ReagentPlus(R), 99.7% trace metals basis, beads, 1-3 mm; Iodine, puriss., meets analytical specification of Ph. Eur., BP, USP, 99.8-100.5%
Search Links to Other Online Resources (may not be available):
- Google Structure Search
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- OECD eChemPortal
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 78299
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-172884-2023-9-2-3:37:2 (download)
lumo-restricted.cube-172884-2023-9-2-3:37:2 (download)
dft-pbe0-178988.cosmo.xyz-172884-2023-9-2-3:37:2 (download)
mo_orbital_nwchemarrows-2023-9-19-16-51-179357.out-7352-2023-9-19-17:37:55 (download)
image_resset: api/image_reset/78299
Calculation performed by Eric Bylaska - arrow14.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 281.700000 seconds (0 days 0 hours 4 minutes 41 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78299
iupac = molecular iodine
mformula = I2
inchi = InChI=1S/I2/c1-2
inchikey = PNDPGZBMCMUPRI-UHFFFAOYSA-N
esmiles = II theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{Def2-TZVP}
calculation_type = ovc
theory = dft
xc = pbe0
basis = unknown
charge,mult = 0 1
energy = -595.460509 Hartrees
enthalpy correct.= 0.004339 Hartrees
entropy = 63.477 cal/mol-K
solvation energy = 0.200 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.860 kcal/mol
Honig cavity dispersion = 4.998 kcal/mol
ASA solvent accesible surface area = 199.927 Angstrom2
ASA solvent accesible volume = 225.251 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 I1 I2 2.65576
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78299
iupac = molecular iodine
mformula = I2
InChI = InChI=1S/I2/c1-2
smiles = II
esmiles = II theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} ^{0} basisHZ{Def2-TZVP}
theory = dft
xc = pbe0
basis = unknown
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 44.18 eV
----------
---- ----
-- -- -- -
--- -- ---
--- -- ---
---- ----
--- -- ---
-- -- -- -
---- ----
---- ----
--- -- ---
----------
--- -- ---
----------
--- -- ---
---- ----
7 - - - -
----------
---------- LUMO= -3.51 eV
HOMO= -7.40 eV ++++ ++++
++++ ++++
++++++++++
++++++++++
-21.10 eV ++++++++++
spin eig occ ---------------------------- restricted -53.81 2.00 restricted -53.68 2.00 restricted -53.63 2.00 restricted -53.63 2.00 restricted -53.59 2.00 restricted -53.59 2.00 restricted -53.25 2.00 restricted -53.25 2.00 restricted -53.24 2.00 restricted -53.24 2.00 restricted -21.10 2.00 restricted -18.55 2.00 restricted -10.64 2.00 restricted -9.21 2.00 restricted -9.21 2.00 restricted -7.40 2.00 restricted -7.40 2.00 restricted -3.51 0.00 restricted 3.27 0.00 restricted 3.64 0.00 restricted 3.76 0.00 restricted 3.76 0.00 restricted 4.47 0.00 restricted 4.47 0.00 restricted 4.70 0.00 restricted 4.70 0.00 restricted 5.19 0.00 restricted 5.19 0.00 restricted 6.71 0.00 restricted 6.74 0.00 restricted 6.74 0.00 restricted 8.65 0.00 restricted 10.02 0.00 restricted 10.14 0.00 restricted 10.14 0.00 restricted 18.22 0.00 restricted 20.28 0.00 restricted 20.28 0.00 restricted 20.82 0.00 restricted 21.80 0.00 restricted 21.80 0.00 restricted 23.23 0.00 restricted 23.23 0.00 restricted 23.55 0.00 restricted 23.55 0.00 restricted 24.36 0.00 restricted 24.36 0.00 restricted 26.92 0.00 restricted 26.92 0.00 restricted 27.17 0.00 restricted 30.27 0.00 restricted 30.27 0.00 restricted 32.07 0.00 restricted 32.82 0.00 restricted 32.82 0.00 restricted 36.26 0.00 restricted 36.26 0.00 restricted 36.59 0.00 restricted 37.55 0.00 restricted 37.55 0.00 restricted 37.56 0.00 restricted 37.56 0.00 restricted 39.26 0.00 restricted 39.26 0.00 restricted 41.80 0.00 restricted 44.18 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 1.00 1.00 0.00 100.00 0.99 0.99 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 = 0.323 kcal/mol ( 0.000515) vibrational contribution to enthalpy correction = 0.650 kcal/mol ( 0.001036) vibrational contribution to Entropy = 1.908 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 = 0.001036 kcal/mol ( 0.650 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.910 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -595.460509 (-373657.108 kcal/mol)
- original gas Enthalpy = -595.456170 (-373654.385 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -595.456169 (-373654.385 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -595.457205 (-373655.035 kcal/mol, delta= -0.650)
- original gas Entropy = 0.000101 ( 63.477 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.479 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000098 ( 61.569 cal/mol-k,delta= -1.908)
- original gas Free Energy = -595.486330 (-373673.310 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -595.486330 (-373673.311 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -595.486459 (-373673.391 kcal/mol, delta= -0.081)
- original sol Free Energy = -595.486011 (-373673.111 kcal/mol)
- unadjusted DOS sol Free Energy = -595.486012 (-373673.111 kcal/mol)
- model DOS sol Free Energy = -595.486141 (-373673.192 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.001040 kcal/mol ( 0.652 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 1.965 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -595.460509 (-373657.108 kcal/mol)
- original gas Enthalpy = -595.456170 (-373654.385 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -595.456166 (-373654.382 kcal/mol, delta= 0.003)
- model DOS gas Enthalpy = -595.457205 (-373655.035 kcal/mol, delta= -0.650)
- original gas Entropy = 0.000101 ( 63.477 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000101 ( 63.534 cal/mol-k,delta= 0.057)
- model DOS gas Entropy = 0.000098 ( 61.569 cal/mol-k,delta= -1.908)
- original gas Free Energy = -595.486330 (-373673.310 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -595.486353 (-373673.325 kcal/mol, delta= -0.014)
- model DOS gas Free Energy = -595.486459 (-373673.391 kcal/mol, delta= -0.081)
- original sol Free Energy = -595.486011 (-373673.111 kcal/mol)
- unadjusted DOS sol Free Energy = -595.486034 (-373673.125 kcal/mol)
- model DOS sol Free Energy = -595.486141 (-373673.192 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.001042 kcal/mol ( 0.654 kcal/mol)
- model vibrational DOS enthalpy correction = 0.000000 kcal/mol ( 0.000 kcal/mol)
- vibrational DOS Entropy = 0.000003 ( 2.150 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -595.460509 (-373657.108 kcal/mol)
- original gas Enthalpy = -595.456170 (-373654.385 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -595.456163 (-373654.381 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -595.457205 (-373655.035 kcal/mol, delta= -0.650)
- original gas Entropy = 0.000101 ( 63.477 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000102 ( 63.719 cal/mol-k,delta= 0.242)
- model DOS gas Entropy = 0.000098 ( 61.569 cal/mol-k,delta= -1.908)
- original gas Free Energy = -595.486330 (-373673.310 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -595.486438 (-373673.379 kcal/mol, delta= -0.068)
- model DOS gas Free Energy = -595.486459 (-373673.391 kcal/mol, delta= -0.081)
- original sol Free Energy = -595.486011 (-373673.111 kcal/mol)
- unadjusted DOS sol Free Energy = -595.486120 (-373673.179 kcal/mol)
- model DOS sol Free Energy = -595.486141 (-373673.192 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 9.275
2 0.000 9.106
3 0.000 21.065
4 0.000 9.287
5 0.000 9.112
6 226.200 2.154
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PNDPGZBMCMUPRI-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21236 47.852 48.740 43.024 0.000 43.024 AB --> A + B "II theory{pspw4} --> [I] theory{pspw4} + [I] theory{pspw4}"
21012 17.345 15.105 15.065 -1.662 13.403 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccc(cc1)I + I"
20866 42.003 42.891 37.169 0.681 37.850 AB --> A + B "II --> [I] + [I]"
20836 32.794 33.682 27.940 0.407 28.347 AB --> A + B "II theory{dft} xc{m06-2x} --> [I] theory{dft} xc{m06-2x} + [I] theory{dft} xc{m06-2x}"
20835 51.018 51.905 46.179 0.752 46.931 AB --> A + B "II theory{dft} xc{pbe} --> [I] theory{dft} xc{pbe} + [I] theory{dft} xc{pbe}"
20772 18.458 16.217 16.294 -1.799 14.495 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccccc1I + I"
20762 47.861 48.749 43.032 0.000 43.032 AB --> A + B "II theory{pspw} --> [I] theory{pspw} + [I] theory{pspw}"
20760 233889.316 233890.204 233884.482 0.121 233884.603 AB --> A + B "II --> [I] + [I]"
20757 17.228 14.947 14.975 -1.454 13.521 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1cccc(c1)I + I"
19542 17.853 15.617 15.577 -1.662 13.914 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccc(cc1)I + I"
16801 -3.747 -4.668 -4.640 0.131 -4.509 AB + CD --> AD + BC "II xc{lda} + ClCl xc{lda} --> 2 ICl xc{lda}"
16798 -5.072 -5.970 -5.926 0.029 -5.897 AB + CD --> AD + BC "II + ClCl --> 2 ICl"
16797 5.332 5.332 5.314 -0.229 5.085 AB + CD --> AD + BC "II xc{lda} + BrBr xc{lda} --> 2 IBr xc{lda}"
16796 -0.975 -0.976 -0.993 -0.229 -1.223 AB + CD --> AD + BC "II xc{pbe0} + BrBr xc{pbe0} --> 2 IBr xc{pbe0}"
16795 -2.564 -3.460 -3.418 0.090 -3.328 AB + CD --> AD + BC "II xc{pbe} + ClCl xc{pbe} --> 2 ICl xc{pbe}"
16793 -0.628 -0.628 -0.644 -0.310 -0.955 AB + CD --> AD + BC "II + BrBr --> 2 IBr"
16792 1.591 1.591 1.574 -0.221 1.353 AB + CD --> AD + BC "II xc{pbe} + BrBr xc{pbe} --> 2 IBr xc{pbe}"
16791 3.034 3.035 3.015 -0.409 2.606 AB + CD --> AD + BC "II xc{m06-2x} + BrBr xc{m06-2x} --> 2 IBr xc{m06-2x}"
16747 -4.078 -5.018 -5.005 -0.138 -5.143 AB + CD --> AD + BC "II xc{m06-2x} + ClCl xc{m06-2x} --> 2 ICl xc{m06-2x}"
16715 18.966 16.729 16.804 -1.799 15.005 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1ccccc1I + I"
16659 17.736 15.459 15.485 -1.454 14.031 AB + CD --> AD + BC "Oc1ccccc1 + II --> Oc1cccc(c1)I + I"
1420 -1.344 -2.280 -2.286 0.000 -2.286 AB + CD --> AD + BC "II theory{pspw4} xc{lda} + ClCl theory{pspw4} xc{lda} --> 2 ICl theory{pspw4} xc{lda}"
1413 -1.771 -2.721 -2.737 0.000 -2.737 AB + CD --> AD + BC "II theory{pspw} xc{pbe0} + ClCl theory{pspw} xc{pbe0} --> 2 ICl theory{pspw} xc{pbe0}"
1412 -2.552 -2.552 -2.573 -0.429 -3.002 AB + CD --> AD + BC "II xc{m06-2x} + BrBr xc{m06-2x} --> 2 IBr xc{m06-2x}"
1411 -1.399 -1.398 -1.421 0.000 -1.421 AB + CD --> AD + BC "II theory{pspw} xc{lda} + BrBr theory{pspw} xc{lda} --> 2 IBr theory{pspw} xc{lda}"
1410 -1.203 -1.202 -1.225 0.000 -1.225 AB + CD --> AD + BC "II theory{pspw4} xc{pbe0} + BrBr theory{pspw4} xc{pbe0} --> 2 IBr theory{pspw4} xc{pbe0}"
1409 -1.389 -1.389 -1.412 0.000 -1.412 AB + CD --> AD + BC "II theory{pspw4} xc{lda} + BrBr theory{pspw4} xc{lda} --> 2 IBr theory{pspw4} xc{lda}"
1408 -1.295 -1.295 -1.317 0.000 -1.317 AB + CD --> AD + BC "II theory{pspw4} + BrBr theory{pspw4} --> 2 IBr theory{pspw4}"
1407 -2.687 -2.688 -2.706 -0.340 -3.046 AB + CD --> AD + BC "II + BrBr --> 2 IBr"
1406 -2.478 -2.479 -2.498 -0.259 -2.757 AB + CD --> AD + BC "II xc{pbe0} + BrBr xc{pbe0} --> 2 IBr xc{pbe0}"
1405 -2.429 -2.429 -2.447 -0.261 -2.708 AB + CD --> AD + BC "II xc{pbe} + BrBr xc{pbe} --> 2 IBr xc{pbe}"
1404 -2.323 -2.323 -2.342 -0.229 -2.571 AB + CD --> AD + BC "II xc{lda} + BrBr xc{lda} --> 2 IBr xc{lda}"
1403 -1.306 -1.306 -1.329 0.000 -1.329 AB + CD --> AD + BC "II theory{pspw} + BrBr theory{pspw} --> 2 IBr theory{pspw}"
1399 -5.843 -6.765 -6.737 0.151 -6.586 AB + CD --> AD + BC "II xc{lda} + ClCl xc{lda} --> 2 ICl xc{lda}"
1396 -6.230 -7.127 -7.084 0.089 -6.995 AB + CD --> AD + BC "II xc{pbe} + ClCl xc{pbe} --> 2 ICl xc{pbe}"
1395 -1.976 -2.888 -2.881 0.000 -2.881 AB + CD --> AD + BC "II theory{pspw} + ClCl theory{pspw} --> 2 ICl theory{pspw}"
1394 -5.949 -6.890 -6.876 -0.098 -6.974 AB + CD --> AD + BC "II xc{m06-2x} + ClCl xc{m06-2x} --> 2 ICl xc{m06-2x}"
1393 -1.942 -2.854 -2.848 0.000 -2.848 AB + CD --> AD + BC "II theory{pspw4} + ClCl theory{pspw4} --> 2 ICl theory{pspw4}"
1392 -7.013 -7.911 -7.867 0.059 -7.808 AB + CD --> AD + BC "II + ClCl --> 2 ICl"
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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
...
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rotatebonds
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printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
request_table:
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