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 = O=C1[CH]C=C(C(=C1)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 57936
Use id=% instead of esmiles to print other entries.
mformula = C6H4N1O4
iupac = O=C1[CH]C=C(C(=C1)N(=O)=O)O anion
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
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- OECD eChemPortal
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+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 57936
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-35918-2020-10-7-16:37:7 (download)
homo-restricted.cube-35918-2020-10-7-16:37:7 (download)
cosmo.xyz-35918-2020-10-7-16:37:7 (download)
mo_orbital_nwchemarrows.out-298694-2020-11-26-21:37:2 (download)
image_resset: api/image_reset/57936
Calculation performed by Eric Bylaska - arrow9.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 29359.700000 seconds (0 days 8 hours 9 minutes 19 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 57936
iupac = O=C1[CH]C=C(C(=C1)N(=O)=O)O anion
mformula = C6H4N1O4
inchi = InChI=1S/C6H4NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H
inchikey = OOOGTFDNHYZXSK-UHFFFAOYSA-N
esmiles = O=C1[CH]C=C(C(=C1)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -586.856588 Hartrees
enthalpy correct.= 0.107214 Hartrees
entropy = 90.899 cal/mol-K
solvation energy = -59.365 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.355 kcal/mol
Honig cavity dispersion = 7.475 kcal/mol
ASA solvent accesible surface area = 299.010 Angstrom2
ASA solvent accesible volume = 287.090 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 15
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.26541
2 Stretch C2 C3 1.42613
3 Stretch C2 C7 1.45071
4 Stretch C3 C4 1.40245
5 Stretch C3 H12 1.07766
6 Stretch C4 C5 1.41823
7 Stretch C4 N9 1.43117
8 Stretch C5 C6 1.39619
9 Stretch C5 O8 1.35871
10 Stretch C6 C7 1.37876
11 Stretch C6 H13 1.08301
12 Stretch C7 H14 1.08371
13 Stretch O8 H15 0.98435
14 Stretch N9 O10 1.23073
15 Stretch N9 O11 1.26974
16 Bend O1 C2 C3 124.61616
17 Bend O1 C2 C7 121.86677
18 Bend C3 C2 C7 113.51707
19 Bend C2 C3 C4 122.27805
20 Bend C2 C3 H12 118.97989
21 Bend C4 C3 H12 118.74206
22 Bend C3 C4 C5 122.03830
23 Bend C3 C4 N9 118.69939
24 Bend C5 C4 N9 119.26231
25 Bend C4 C5 C6 116.81556
26 Bend C4 C5 O8 124.41251
27 Bend C6 C5 O8 118.77192
28 Bend C5 C6 C7 121.49383
29 Bend C5 C6 H13 117.47054
30 Bend C7 C6 H13 121.03563
31 Bend C2 C7 C6 123.85718
32 Bend C2 C7 H14 116.39606
33 Bend C6 C7 H14 119.74676
34 Bend C5 O8 H15 104.76623
35 Bend C4 N9 O10 120.07350
36 Bend C4 N9 O11 119.40574
37 Bend O10 N9 O11 120.52075
38 Dihedral O1 C2 C3 C4 -179.99624
39 Dihedral O1 C2 C3 H12 -0.00786
40 Dihedral O1 C2 C7 C6 -179.99621
41 Dihedral O1 C2 C7 H14 0.00917
42 Dihedral C2 C3 C4 C5 -0.00327
43 Dihedral C2 C3 C4 N9 -179.99353
44 Dihedral C2 C7 C6 C5 -0.01166
45 Dihedral C2 C7 C6 H13 179.99603
46 Dihedral C3 C2 C7 C6 0.00846
47 Dihedral C3 C2 C7 H14 -179.98616
48 Dihedral C3 C4 C5 C6 0.00064
49 Dihedral C3 C4 C5 O8 -179.97853
50 Dihedral C3 C4 N9 O10 -0.00110
51 Dihedral C3 C4 N9 O11 179.99977
52 Dihedral C4 C3 C2 C7 -0.00106
53 Dihedral C4 C5 C6 C7 0.00658
54 Dihedral C4 C5 C6 H13 179.99916
55 Dihedral C4 C5 O8 H15 -0.01829
56 Dihedral C5 C4 C3 H12 -179.99168
57 Dihedral C5 C4 N9 O10 -179.99163
58 Dihedral C5 C4 N9 O11 0.00923
59 Dihedral C5 C6 C7 H14 179.98280
60 Dihedral C6 C5 C4 N9 179.99084
61 Dihedral C6 C5 O8 H15 -179.99708
62 Dihedral C7 C2 C3 H12 179.98732
63 Dihedral C7 C6 C5 O8 179.98697
64 Dihedral O8 C5 C4 N9 0.01168
65 Dihedral O8 C5 C6 H13 -0.02045
66 Dihedral N9 C4 C3 H12 0.01806
67 Dihedral H13 C6 C7 H14 -0.00952
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 57936
iupac = O=C1[CH]C=C(C(=C1)N(=O)=O)O anion
mformula = C6H4N1O4
InChI = InChI=1S/C6H4NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H
smiles = O=C1[CH]C=C(C(=C1)N(=O)=O)O
esmiles = O=C1[CH]C=C(C(=C1)N(=O)=O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.93 eV
----------
---- ----
---- ----
----------
-- -- -- -
----------
-- -- -- -
---- ----
---- ----
---- ----
--- -- ---
-- -- -- -
- - - - --
- - - - --
- - - - --
7 - - - -
8 - - - -
8 - - - -
8 - - - -
--- -- ---
--- -- ---
8 - - - -
- - - - --
6 - - - -
8 - - - -
8 - - - -
-- -- -- -
9 - - - -
12 - - - -
10 - - - -
13 - - - -
8 - - - -
- - - - --
---------- LUMO= -3.14 eV
HOMO= -5.33 eV ++++++++++
++++ ++++
++ ++ ++ +
+ + + + ++
+++ ++ +++
++ ++ ++ +
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++ ++++
-33.69 eV ++++++++++
spin eig occ ---------------------------- restricted -33.69 2.00 restricted -29.50 2.00 restricted -28.74 2.00 restricted -27.11 2.00 restricted -23.84 2.00 restricted -22.03 2.00 restricted -20.01 2.00 restricted -19.06 2.00 restricted -17.11 2.00 restricted -16.64 2.00 restricted -15.33 2.00 restricted -14.93 2.00 restricted -14.74 2.00 restricted -14.40 2.00 restricted -13.52 2.00 restricted -12.34 2.00 restricted -12.03 2.00 restricted -11.69 2.00 restricted -11.46 2.00 restricted -10.90 2.00 restricted -10.55 2.00 restricted -10.05 2.00 restricted -9.27 2.00 restricted -9.22 2.00 restricted -8.66 2.00 restricted -8.50 2.00 restricted -7.59 2.00 restricted -6.80 2.00 restricted -5.33 2.00 restricted -3.14 0.00 restricted -0.34 0.00 restricted -0.08 0.00 restricted 0.30 0.00 restricted 0.38 0.00 restricted 0.44 0.00 restricted 0.99 0.00 restricted 1.23 0.00 restricted 1.30 0.00 restricted 1.60 0.00 restricted 2.13 0.00 restricted 2.22 0.00 restricted 2.33 0.00 restricted 2.37 0.00 restricted 2.90 0.00 restricted 3.06 0.00 restricted 3.14 0.00 restricted 3.39 0.00 restricted 3.42 0.00 restricted 3.60 0.00 restricted 3.63 0.00 restricted 3.77 0.00 restricted 3.85 0.00 restricted 3.99 0.00 restricted 4.01 0.00 restricted 4.46 0.00 restricted 4.57 0.00 restricted 4.83 0.00 restricted 4.85 0.00 restricted 4.92 0.00 restricted 5.07 0.00 restricted 5.26 0.00 restricted 5.75 0.00 restricted 5.97 0.00 restricted 6.16 0.00 restricted 6.46 0.00 restricted 6.54 0.00 restricted 6.79 0.00 restricted 6.94 0.00 restricted 7.19 0.00 restricted 7.33 0.00 restricted 7.57 0.00 restricted 7.73 0.00 restricted 7.82 0.00 restricted 7.86 0.00 restricted 8.03 0.00 restricted 8.19 0.00 restricted 8.42 0.00 restricted 8.71 0.00 restricted 8.95 0.00 restricted 9.04 0.00 restricted 9.21 0.00 restricted 9.59 0.00 restricted 9.71 0.00 restricted 10.09 0.00 restricted 10.46 0.00 restricted 10.72 0.00 restricted 10.79 0.00 restricted 11.51 0.00 restricted 11.65 0.00 restricted 12.07 0.00 restricted 12.69 0.00 restricted 13.07 0.00 restricted 13.33 0.00 restricted 13.43 0.00 restricted 14.01 0.00 restricted 14.09 0.00 restricted 14.46 0.00 restricted 14.59 0.00 restricted 14.80 0.00 restricted 15.07 0.00 restricted 15.60 0.00 restricted 15.79 0.00 restricted 15.83 0.00 restricted 16.58 0.00 restricted 16.73 0.00 restricted 16.88 0.00 restricted 17.01 0.00 restricted 17.12 0.00 restricted 17.58 0.00 restricted 17.82 0.00 restricted 18.08 0.00 restricted 18.57 0.00 restricted 18.66 0.00 restricted 19.41 0.00 restricted 19.75 0.00 restricted 19.87 0.00 restricted 20.08 0.00 restricted 20.25 0.00 restricted 21.33 0.00 restricted 21.34 0.00 restricted 21.75 0.00 restricted 22.06 0.00 restricted 22.39 0.00 restricted 22.71 0.00 restricted 23.06 0.00 restricted 23.28 0.00 restricted 23.94 0.00 restricted 25.24 0.00 restricted 25.26 0.00 restricted 25.43 0.00 restricted 25.99 0.00 restricted 27.10 0.00 restricted 27.67 0.00 restricted 27.74 0.00 restricted 28.25 0.00 restricted 28.29 0.00 restricted 28.73 0.00 restricted 28.82 0.00 restricted 29.02 0.00 restricted 29.56 0.00 restricted 29.61 0.00 restricted 29.86 0.00 restricted 30.05 0.00 restricted 30.20 0.00 restricted 30.40 0.00 restricted 30.84 0.00 restricted 31.07 0.00 restricted 31.12 0.00 restricted 31.65 0.00 restricted 31.74 0.00 restricted 32.27 0.00 restricted 32.38 0.00 restricted 33.14 0.00 restricted 33.22 0.00 restricted 33.44 0.00 restricted 33.63 0.00 restricted 34.16 0.00 restricted 34.23 0.00 restricted 34.32 0.00 restricted 34.93 0.00 restricted 34.97 0.00 restricted 35.04 0.00 restricted 35.69 0.00 restricted 35.96 0.00 restricted 36.76 0.00 restricted 36.86 0.00 restricted 37.53 0.00 restricted 37.82 0.00 restricted 38.02 0.00 restricted 38.21 0.00 restricted 38.84 0.00 restricted 39.46 0.00 restricted 39.84 0.00 restricted 39.98 0.00 restricted 40.28 0.00 restricted 40.51 0.00 restricted 40.97 0.00 restricted 41.27 0.00 restricted 42.28 0.00 restricted 42.66 0.00 restricted 43.37 0.00 restricted 43.78 0.00 restricted 44.91 0.00 restricted 44.93 0.00 restricted 45.90 0.00 restricted 47.14 0.00 restricted 48.05 0.00 restricted 48.77 0.00 restricted 49.59 0.00 restricted 51.25 0.00 restricted 51.81 0.00 restricted 52.62 0.00 restricted 52.96 0.00 restricted 53.75 0.00 restricted 54.30 0.00 restricted 54.78 0.00 restricted 56.56 0.00 restricted 56.64 0.00 restricted 57.33 0.00 restricted 58.43 0.00 restricted 59.93 0.00 restricted 61.06 0.00 restricted 61.34 0.00 restricted 62.78 0.00 restricted 64.13 0.00 restricted 66.57 0.00 restricted 67.93 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 45 Total number of negative frequencies = 0 Number of lowest frequencies = 10 (frequency threshold = 500 ) Exact dos norm = 39.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 38.99 10.00 39.00 50.00 38.96 9.96 39.00 100.00 38.66 9.66 39.00 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 = 61.384 kcal/mol ( 0.097821) vibrational contribution to enthalpy correction = 64.909 kcal/mol ( 0.103439) vibrational contribution to Entropy = 19.896 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 = 0.103441 kcal/mol ( 64.910 kcal/mol)
- model vibrational DOS enthalpy correction = 0.103448 kcal/mol ( 64.915 kcal/mol)
- vibrational DOS Entropy = 0.000032 ( 19.928 cal/mol-k)
- model vibrational DOS Entropy = 0.000032 ( 19.939 cal/mol-k)
- original gas Energy = -586.856588 (-368258.066 kcal/mol)
- original gas Enthalpy = -586.749374 (-368190.788 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -586.749372 (-368190.787 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -586.749364 (-368190.782 kcal/mol, delta= 0.006)
- original gas Entropy = 0.000145 ( 90.899 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000145 ( 90.931 cal/mol-k,delta= 0.032)
- model DOS gas Entropy = 0.000145 ( 90.942 cal/mol-k,delta= 0.043)
- original gas Free Energy = -586.792563 (-368217.890 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -586.792576 (-368217.898 kcal/mol, delta= -0.008)
- model DOS gas Free Energy = -586.792574 (-368217.896 kcal/mol, delta= -0.007)
- original sol Free Energy = -586.887167 (-368277.255 kcal/mol)
- unadjusted DOS sol Free Energy = -586.887180 (-368277.263 kcal/mol)
- model DOS sol Free Energy = -586.887178 (-368277.261 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.103460 kcal/mol ( 64.922 kcal/mol)
- model vibrational DOS enthalpy correction = 0.103511 kcal/mol ( 64.954 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.699 cal/mol-k)
- model vibrational DOS Entropy = 0.000033 ( 20.776 cal/mol-k)
- original gas Energy = -586.856588 (-368258.066 kcal/mol)
- original gas Enthalpy = -586.749374 (-368190.788 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -586.749353 (-368190.775 kcal/mol, delta= 0.013)
- model DOS gas Enthalpy = -586.749302 (-368190.743 kcal/mol, delta= 0.045)
- original gas Entropy = 0.000145 ( 90.899 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000146 ( 91.702 cal/mol-k,delta= 0.803)
- model DOS gas Entropy = 0.000146 ( 91.779 cal/mol-k,delta= 0.880)
- original gas Free Energy = -586.792563 (-368217.890 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -586.792924 (-368218.116 kcal/mol, delta= -0.226)
- model DOS gas Free Energy = -586.792909 (-368218.107 kcal/mol, delta= -0.217)
- original sol Free Energy = -586.887167 (-368277.255 kcal/mol)
- unadjusted DOS sol Free Energy = -586.887528 (-368277.481 kcal/mol)
- model DOS sol Free Energy = -586.887513 (-368277.472 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.103358 kcal/mol ( 64.858 kcal/mol)
- model vibrational DOS enthalpy correction = 0.103757 kcal/mol ( 65.109 kcal/mol)
- vibrational DOS Entropy = 0.000033 ( 20.766 cal/mol-k)
- model vibrational DOS Entropy = 0.000034 ( 21.370 cal/mol-k)
- original gas Energy = -586.856588 (-368258.066 kcal/mol)
- original gas Enthalpy = -586.749374 (-368190.788 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -586.749455 (-368190.839 kcal/mol, delta= -0.050)
- model DOS gas Enthalpy = -586.749056 (-368190.588 kcal/mol, delta= 0.200)
- original gas Entropy = 0.000145 ( 90.899 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000146 ( 91.769 cal/mol-k,delta= 0.870)
- model DOS gas Entropy = 0.000147 ( 92.373 cal/mol-k,delta= 1.474)
- original gas Free Energy = -586.792563 (-368217.890 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -586.793057 (-368218.200 kcal/mol, delta= -0.310)
- model DOS gas Free Energy = -586.792945 (-368218.129 kcal/mol, delta= -0.240)
- original sol Free Energy = -586.887167 (-368277.255 kcal/mol)
- unadjusted DOS sol Free Energy = -586.887661 (-368277.565 kcal/mol)
- model DOS sol Free Energy = -586.887549 (-368277.494 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.923
2 -0.000 0.120
3 -0.000 0.954
4 -0.000 0.199
5 0.000 0.477
6 0.000 0.346
7 87.340 0.201
8 133.300 0.757
9 162.860 0.516
10 248.850 0.349
11 328.240 0.656
12 365.970 1.625
13 429.260 0.485
14 438.960 1.883
15 447.490 0.034
16 473.680 1.620
17 567.630 3.081
18 582.240 1.037
19 677.610 0.637
20 695.180 1.572
21 766.400 0.772
22 781.740 19.113
23 797.140 6.036
24 813.560 5.680
25 827.340 1.170
26 845.690 7.186
27 929.850 0.469
28 954.400 0.970
29 1078.880 4.941
30 1130.340 0.598
31 1207.000 54.581
32 1226.220 42.478
33 1261.250 9.520
34 1290.530 59.029
35 1388.760 9.138
36 1407.470 40.403
37 1437.390 18.939
38 1495.560 14.124
39 1542.970 111.496
40 1593.090 2.556
41 1624.960 14.662
42 3151.170 4.064
43 3171.680 0.643
44 3230.480 2.408
45 3366.610 1.552
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OOOGTFDNHYZXSK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21411 403.058 396.435 389.101 -257.480 33.022 AB --> A + B "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O mult{2} + [H] ^{1} + [SHE]"
21410 403.058 396.435 389.101 -257.480 33.022 AB --> A + B "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O mult{2} + [H] ^{1} + [SHE]"
21392 340.815 333.466 326.095 -303.136 22.959 AB --> A + B "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O ^{-1} + [H] ^{1}"
21391 340.815 333.466 326.095 -303.136 22.959 AB --> A + B "Oc1ccc(c(c1)N(=O)=O)O --> [O]c1ccc(c(c1)N(=O)=O)O ^{-1} + [H] ^{1}"
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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
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nmrexp: :nmrexp
findreplace: old text | new text :findreplace
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fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
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