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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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 = C=C/C(=C(\C=C/N(=O)=O)/O)/O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 60057
Use id=% instead of esmiles to print other entries.
mformula = C6H7N1O4
iupac = C=C/C(=C(\C=C/N(=O)=O)/O)/O
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 = 60057
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-383855-2021-2-16-8:37:35 (download)
homo-restricted.cube-383855-2021-2-16-8:37:35 (download)
cosmo.xyz-383855-2021-2-16-8:37:35 (download)
mo_orbital_nwchemarrows.out-366700-2021-4-13-22:37:3 (download)
image_resset: api/image_reset/60057
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 24123.800000 seconds (0 days 6 hours 42 minutes 3 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 60057
iupac = C=C/C(=C(\C=C/N(=O)=O)/O)/O
mformula = C6H7N1O4
inchi = InChI=1S/C6H7NO4/c1-2-5(8)6(9)3-4-7(10)11/h2-4,8-9H,1H2/b4-3-,6-5-
inchikey = LXDUWERPQQRTGJ-OUPQRBNQSA-N
esmiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -588.527285 Hartrees
enthalpy correct.= 0.142655 Hartrees
entropy = 104.032 cal/mol-K
solvation energy = -20.458 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.512 kcal/mol
Honig cavity dispersion = 8.260 kcal/mol
ASA solvent accesible surface area = 330.407 Angstrom2
ASA solvent accesible volume = 306.953 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 18
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.38743
2 Stretch O1 H16 0.96163
3 Stretch C2 C3 1.44470
4 Stretch C2 C11 1.35416
5 Stretch C3 C4 1.34591
6 Stretch C3 H17 1.08710
7 Stretch C4 H5 1.07642
8 Stretch C4 N13 1.43682
9 Stretch C6 H7 1.08105
10 Stretch C6 H8 1.08138
11 Stretch C6 C9 1.32985
12 Stretch C9 H10 1.08524
13 Stretch C9 C11 1.46676
14 Stretch C11 O12 1.35982
15 Stretch O12 H18 0.96280
16 Stretch N13 O14 1.23035
17 Stretch N13 O15 1.23434
18 Bend C2 O1 H16 109.72101
19 Bend O1 C2 C3 114.30099
20 Bend O1 C2 C11 117.18657
21 Bend C3 C2 C11 128.06297
22 Bend C2 C3 C4 135.61212
23 Bend C2 C3 H17 111.64480
24 Bend C4 C3 H17 112.59272
25 Bend C3 C4 H5 121.50934
26 Bend C3 C4 N13 127.70944
27 Bend H5 C4 N13 110.73894
28 Bend H7 C6 H8 117.39110
29 Bend H7 C6 C9 120.98963
30 Bend H8 C6 C9 121.61641
31 Bend C6 C9 H10 120.20354
32 Bend C6 C9 C11 124.28354
33 Bend H10 C9 C11 115.41799
34 Bend C2 C11 C9 126.19237
35 Bend C2 C11 O12 117.75841
36 Bend C9 C11 O12 116.02582
37 Bend C11 O12 H18 109.19585
38 Bend C4 N13 O14 120.15693
39 Bend C4 N13 O15 115.69119
40 Bend O14 N13 O15 124.12802
41 Dihedral O1 C2 C3 C4 -143.71197
42 Dihedral O1 C2 C3 H17 31.34159
43 Dihedral O1 C2 C11 C9 -167.87366
44 Dihedral O1 C2 C11 O12 10.28969
45 Dihedral C2 C3 C4 H5 -179.98453
46 Dihedral C2 C3 C4 N13 2.60755
47 Dihedral C2 C11 C9 C6 59.68492
48 Dihedral C2 C11 C9 H10 -123.86419
49 Dihedral C2 C11 O12 H18 -168.11656
50 Dihedral C3 C2 O1 H16 55.77045
51 Dihedral C3 C2 C11 C9 3.93966
52 Dihedral C3 C2 C11 O12 -177.89699
53 Dihedral C3 C4 N13 O14 5.12876
54 Dihedral C3 C4 N13 O15 -176.57564
55 Dihedral C4 C3 C2 C11 44.27693
56 Dihedral H5 C4 C3 H17 4.99537
57 Dihedral H5 C4 N13 O14 -172.50837
58 Dihedral H5 C4 N13 O15 5.78722
59 Dihedral C6 C9 C11 O12 -118.50639
60 Dihedral H7 C6 C9 H10 1.59174
61 Dihedral H7 C6 C9 C11 177.88243
62 Dihedral H8 C6 C9 H10 -179.03931
63 Dihedral H8 C6 C9 C11 -2.74862
64 Dihedral C9 C11 O12 H18 10.23397
65 Dihedral H10 C9 C11 O12 57.94450
66 Dihedral C11 C2 O1 H16 -131.29569
67 Dihedral C11 C2 C3 H17 -140.66951
68 Dihedral N13 C4 C3 H17 -172.41255
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 60057
iupac = C=C/C(=C(\C=C/N(=O)=O)/O)/O
mformula = C6H7N1O4
InChI = InChI=1S/C6H7NO4/c1-2-5(8)6(9)3-4-7(10)11/h2-4,8-9H,1H2/b4-3-,6-5-
smiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O
esmiles = C=C/C(=C(\C=C/N(=O)=O)/O)/O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.70 eV
---- ----
----------
--- -- ---
---- ----
---- ----
--- -- ---
---- ----
-- -- -- -
--- -- ---
---- ----
---- ----
6 - - - -
6 - - - -
6 - - - -
8 - - - -
- - - - --
7 - - - -
9 - - - -
8 - - - -
-- -- -- -
7 - - - -
--- -- ---
8 - - - -
8 - - - -
9 - - - -
8 - - - -
- - - - --
11 - - - -
12 - - - -
10 - - - -
17 - - - -
9 - - - -
- - - - --
---------- LUMO= -3.14 eV
HOMO= -6.28 eV ++++++++++
6 + + + +
++ ++ ++ +
++ ++ ++ +
+ + + + ++
++++ ++++
++++++++++
++++ ++++
++++++++++
+++ ++ +++
-33.82 eV ++++++++++
spin eig occ ---------------------------- restricted -33.82 2.00 restricted -29.71 2.00 restricted -29.11 2.00 restricted -28.83 2.00 restricted -23.25 2.00 restricted -22.20 2.00 restricted -20.85 2.00 restricted -19.63 2.00 restricted -17.47 2.00 restricted -16.74 2.00 restricted -16.00 2.00 restricted -15.20 2.00 restricted -14.96 2.00 restricted -14.73 2.00 restricted -14.66 2.00 restricted -13.84 2.00 restricted -12.89 2.00 restricted -12.80 2.00 restricted -12.20 2.00 restricted -11.70 2.00 restricted -11.31 2.00 restricted -10.59 2.00 restricted -10.02 2.00 restricted -9.43 2.00 restricted -9.24 2.00 restricted -9.11 2.00 restricted -8.84 2.00 restricted -8.59 2.00 restricted -7.93 2.00 restricted -6.28 2.00 restricted -3.14 0.00 restricted -1.01 0.00 restricted -0.22 0.00 restricted -0.14 0.00 restricted 0.17 0.00 restricted 0.20 0.00 restricted 0.57 0.00 restricted 0.80 0.00 restricted 0.90 0.00 restricted 1.18 0.00 restricted 1.51 0.00 restricted 1.77 0.00 restricted 1.84 0.00 restricted 2.16 0.00 restricted 2.23 0.00 restricted 2.48 0.00 restricted 2.64 0.00 restricted 2.80 0.00 restricted 2.94 0.00 restricted 3.03 0.00 restricted 3.12 0.00 restricted 3.17 0.00 restricted 3.45 0.00 restricted 3.54 0.00 restricted 3.59 0.00 restricted 3.74 0.00 restricted 3.83 0.00 restricted 3.91 0.00 restricted 4.08 0.00 restricted 4.23 0.00 restricted 4.38 0.00 restricted 4.40 0.00 restricted 4.73 0.00 restricted 4.98 0.00 restricted 5.12 0.00 restricted 5.16 0.00 restricted 5.51 0.00 restricted 5.54 0.00 restricted 5.73 0.00 restricted 5.98 0.00 restricted 6.37 0.00 restricted 6.58 0.00 restricted 6.70 0.00 restricted 6.91 0.00 restricted 6.98 0.00 restricted 7.20 0.00 restricted 7.46 0.00 restricted 7.55 0.00 restricted 7.90 0.00 restricted 8.01 0.00 restricted 8.15 0.00 restricted 8.24 0.00 restricted 8.49 0.00 restricted 8.55 0.00 restricted 8.73 0.00 restricted 8.86 0.00 restricted 8.98 0.00 restricted 9.17 0.00 restricted 9.41 0.00 restricted 9.46 0.00 restricted 9.88 0.00 restricted 10.35 0.00 restricted 10.48 0.00 restricted 10.60 0.00 restricted 10.65 0.00 restricted 11.31 0.00 restricted 11.89 0.00 restricted 12.01 0.00 restricted 12.30 0.00 restricted 12.62 0.00 restricted 13.14 0.00 restricted 13.43 0.00 restricted 13.67 0.00 restricted 13.75 0.00 restricted 13.77 0.00 restricted 14.21 0.00 restricted 14.40 0.00 restricted 14.81 0.00 restricted 15.02 0.00 restricted 15.27 0.00 restricted 15.34 0.00 restricted 15.35 0.00 restricted 15.80 0.00 restricted 15.92 0.00 restricted 16.03 0.00 restricted 16.67 0.00 restricted 16.75 0.00 restricted 17.15 0.00 restricted 17.59 0.00 restricted 17.76 0.00 restricted 17.97 0.00 restricted 18.02 0.00 restricted 18.46 0.00 restricted 18.67 0.00 restricted 18.88 0.00 restricted 19.10 0.00 restricted 19.17 0.00 restricted 19.60 0.00 restricted 19.85 0.00 restricted 20.46 0.00 restricted 20.52 0.00 restricted 20.93 0.00 restricted 21.05 0.00 restricted 21.40 0.00 restricted 22.30 0.00 restricted 22.65 0.00 restricted 23.36 0.00 restricted 23.74 0.00 restricted 24.10 0.00 restricted 24.30 0.00 restricted 24.52 0.00 restricted 24.83 0.00 restricted 25.12 0.00 restricted 25.43 0.00 restricted 26.37 0.00 restricted 26.75 0.00 restricted 26.87 0.00 restricted 27.41 0.00 restricted 27.72 0.00 restricted 27.89 0.00 restricted 28.34 0.00 restricted 28.60 0.00 restricted 29.03 0.00 restricted 29.26 0.00 restricted 29.32 0.00 restricted 29.40 0.00 restricted 29.82 0.00 restricted 30.15 0.00 restricted 30.26 0.00 restricted 30.58 0.00 restricted 30.66 0.00 restricted 30.74 0.00 restricted 31.17 0.00 restricted 31.32 0.00 restricted 31.60 0.00 restricted 32.01 0.00 restricted 32.40 0.00 restricted 32.49 0.00 restricted 32.70 0.00 restricted 33.05 0.00 restricted 33.28 0.00 restricted 33.68 0.00 restricted 33.94 0.00 restricted 34.29 0.00 restricted 34.72 0.00 restricted 35.06 0.00 restricted 35.60 0.00 restricted 35.70 0.00 restricted 36.00 0.00 restricted 36.21 0.00 restricted 36.64 0.00 restricted 37.14 0.00 restricted 37.31 0.00 restricted 37.45 0.00 restricted 37.80 0.00 restricted 38.20 0.00 restricted 38.40 0.00 restricted 39.02 0.00 restricted 39.17 0.00 restricted 39.29 0.00 restricted 40.08 0.00 restricted 40.38 0.00 restricted 40.60 0.00 restricted 40.90 0.00 restricted 41.01 0.00 restricted 41.57 0.00 restricted 42.09 0.00 restricted 42.28 0.00 restricted 42.65 0.00 restricted 43.16 0.00 restricted 43.57 0.00 restricted 43.82 0.00 restricted 44.84 0.00 restricted 45.72 0.00 restricted 46.47 0.00 restricted 47.40 0.00 restricted 48.23 0.00 restricted 49.12 0.00 restricted 49.69 0.00 restricted 50.27 0.00 restricted 50.54 0.00 restricted 51.49 0.00 restricted 51.93 0.00 restricted 52.31 0.00 restricted 53.04 0.00 restricted 54.24 0.00 restricted 54.95 0.00 restricted 55.83 0.00 restricted 56.82 0.00 restricted 57.87 0.00 restricted 59.05 0.00 restricted 60.23 0.00 restricted 61.04 0.00 restricted 62.00 0.00 restricted 62.22 0.00 restricted 63.58 0.00 restricted 64.73 0.00 restricted 66.03 0.00 restricted 67.70 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 54 Total number of negative frequencies = 0 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 48.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 48.00 14.00 48.00 50.00 47.77 13.77 48.00 100.00 47.12 13.12 48.00 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 = 81.900 kcal/mol ( 0.130517) vibrational contribution to enthalpy correction = 87.148 kcal/mol ( 0.138880) vibrational contribution to Entropy = 32.773 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 = 0.138883 kcal/mol ( 87.150 kcal/mol)
- model vibrational DOS enthalpy correction = 0.138881 kcal/mol ( 87.149 kcal/mol)
- vibrational DOS Entropy = 0.000052 ( 32.861 cal/mol-k)
- model vibrational DOS Entropy = 0.000052 ( 32.858 cal/mol-k)
- original gas Energy = -588.527285 (-369306.444 kcal/mol)
- original gas Enthalpy = -588.384630 (-369216.926 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -588.384627 (-369216.925 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -588.384628 (-369216.926 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000166 ( 104.032 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000166 ( 104.119 cal/mol-k,delta= 0.087)
- model DOS gas Entropy = 0.000166 ( 104.116 cal/mol-k,delta= 0.084)
- original gas Free Energy = -588.434059 (-369247.944 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -588.434097 (-369247.968 kcal/mol, delta= -0.024)
- model DOS gas Free Energy = -588.434097 (-369247.968 kcal/mol, delta= -0.024)
- original sol Free Energy = -588.466660 (-369268.402 kcal/mol)
- unadjusted DOS sol Free Energy = -588.466699 (-369268.426 kcal/mol)
- model DOS sol Free Energy = -588.466699 (-369268.426 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.138770 kcal/mol ( 87.080 kcal/mol)
- model vibrational DOS enthalpy correction = 0.139020 kcal/mol ( 87.236 kcal/mol)
- vibrational DOS Entropy = 0.000054 ( 33.895 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.401 cal/mol-k)
- original gas Energy = -588.527285 (-369306.444 kcal/mol)
- original gas Enthalpy = -588.384630 (-369216.926 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -588.384739 (-369216.995 kcal/mol, delta= -0.069)
- model DOS gas Enthalpy = -588.384489 (-369216.838 kcal/mol, delta= 0.088)
- original gas Entropy = 0.000166 ( 104.032 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000168 ( 105.154 cal/mol-k,delta= 1.122)
- model DOS gas Entropy = 0.000168 ( 105.659 cal/mol-k,delta= 1.627)
- original gas Free Energy = -588.434059 (-369247.944 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -588.434701 (-369248.347 kcal/mol, delta= -0.403)
- model DOS gas Free Energy = -588.434691 (-369248.341 kcal/mol, delta= -0.397)
- original sol Free Energy = -588.466660 (-369268.402 kcal/mol)
- unadjusted DOS sol Free Energy = -588.467303 (-369268.805 kcal/mol)
- model DOS sol Free Energy = -588.467293 (-369268.799 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.138384 kcal/mol ( 86.837 kcal/mol)
- model vibrational DOS enthalpy correction = 0.139368 kcal/mol ( 87.455 kcal/mol)
- vibrational DOS Entropy = 0.000051 ( 32.277 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.209 cal/mol-k)
- original gas Energy = -588.527285 (-369306.444 kcal/mol)
- original gas Enthalpy = -588.384630 (-369216.926 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -588.385125 (-369217.238 kcal/mol, delta= -0.311)
- model DOS gas Enthalpy = -588.384141 (-369216.620 kcal/mol, delta= 0.307)
- original gas Entropy = 0.000166 ( 104.032 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000165 ( 103.536 cal/mol-k,delta= -0.496)
- model DOS gas Entropy = 0.000168 ( 105.467 cal/mol-k,delta= 1.435)
- original gas Free Energy = -588.434059 (-369247.944 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -588.434319 (-369248.107 kcal/mol, delta= -0.163)
- model DOS gas Free Energy = -588.434252 (-369248.065 kcal/mol, delta= -0.121)
- original sol Free Energy = -588.466660 (-369268.402 kcal/mol)
- unadjusted DOS sol Free Energy = -588.466920 (-369268.565 kcal/mol)
- model DOS sol Free Energy = -588.466854 (-369268.523 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.630
2 -0.000 0.196
3 -0.000 0.107
4 0.000 0.383
5 0.000 0.694
6 0.000 0.034
7 55.070 0.951
8 73.560 0.017
9 111.470 0.764
10 130.120 0.545
11 135.650 2.039
12 193.740 0.527
13 243.260 18.248
14 255.060 1.214
15 295.650 4.134
16 350.050 1.862
17 372.040 0.734
18 408.550 11.955
19 440.250 7.199
20 487.750 0.134
21 563.830 5.976
22 628.220 3.708
23 662.610 0.199
24 693.460 6.219
25 736.010 0.971
26 759.770 1.170
27 822.870 1.241
28 845.440 5.472
29 952.420 5.831
30 981.400 11.159
31 993.830 8.292
32 1008.260 3.823
33 1026.820 5.148
34 1127.670 7.138
35 1202.060 52.123
36 1236.810 5.233
37 1271.930 63.936
38 1281.960 5.614
39 1324.880 20.520
40 1336.800 54.622
41 1352.350 17.745
42 1426.870 5.993
43 1472.590 11.795
44 1539.310 18.614
45 1644.840 71.690
46 1679.970 0.501
47 1696.100 10.538
48 3120.000 3.723
49 3137.210 1.283
50 3155.940 4.888
51 3221.610 1.448
52 3240.040 11.293
53 3810.180 8.120
54 3811.210 51.606
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = LXDUWERPQQRTGJ-OUPQRBNQSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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.