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=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1} are: 72248
Use id=% instead of esmiles to print other entries.
mformula = C7H4N3O6
iupac = 2-methyl-1,3,5-trinitrobenzene anion
PubChem = 8376
PubChem LCSS = 8376
cas = 118-96-7
synonyms = 2,4,6-TRINITROTOLUENE; Trinitrotoluene; Trotyl; 2-Methyl-1,3,5-trinitrobenzene; 118-96-7; s-Trinitrotoluol; s-Trinitrotoluene; Tolite; Tritol; sym-Trinitrotoluol; trinitrotoluol; Trojnitrotoluen; Gradetol; Tolit; Tnt-tolite; Trotyl oil; alpha-TNT; 2,4,6-Trinitrotoluol; TNT; Tritol (explosive); Benzene, 2-methyl-1,3,5-trinitro-; Toluene, 2,4,6-trinitro-; sym-Trinitrotoluene; NCI-C56155; Trinitrotoluen; 2,4,6-Trinitrotolueen; 1-Methyl-2,4,6-trinitrobenzene; UNII-H43RF5TRM5; NSC 36949; .alpha.-TNT; 2,4,6-TNT; H43RF5TRM5; 2,4,6-trinitrotoluene (tnt); trilit; DTXSID7024372; CHEBI:46053; 2,4,6-trinitritoluene; TNT-tolite [French]; Trojnitrotoluen [Polish]; TNL; CCRIS 1299; HSDB 1146; 2,4,6-Trinitrotolueen [Dutch]; 2,4,6-Trinitrotoluol [German]; EINECS 204-289-6; UN0209; UN1356; alpha-trinitrotoluol; Trinitrotoluene, dry; Trinitrotoluene, wet; 2,6-Trinitrotoluol; 2,6-Trinitrotolueen; 2,6-Trinitrotoluene; 2,4,6-trinitro-toluene; EC 204-289-6; SCHEMBL20676; UN 0209 (Salt/Mix); UN 1356 (Salt/Mix); WLN: WNR B1 CNW ENW; 2-Methyl-1,5-trinitrobenzene; Toluene,4,6-trinitro- (wet); CHEMBL1236345; SCHEMBL12305492; 1-methyl-2,4,6-trinitrotoluene; NSC36949; Trinitrotoluene or TNT, dry or wetted with < 30% water, by mass; NSC-36949; ZINC14880028; AKOS001092689; DB01676; MCULE-8164226079; Q170167; Trinitrotoluene, wetted with not <30% water, by mass; Z57056414; 2,4,6-Trinitrotoluene (TNT) 10 microg/mL in Cyclohexane; 2,4,6-Trinitrotoluene (TNT) 100 microg/mL in Cyclohexane; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass; Trinitrotoluene, wetted with not <30% water, by mass [UN1356] [Flammable solid]; 2,4,6-Trinitrotoluene solution, 10 mg/mL in acetonitrile, ampule of 5 mL, certified reference material; 2,4,6-Trinitrotoluene solution, 1000 mug/mL in acetonitrile, ampule of 1.2 mL, certified reference material; Trinitrotoluene or TNT, dry or wetted with <30% water, by mass [UN0209] [Explosive 1.1D]
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 = 72248
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-325885-2022-3-15-8:10:13 (download)
homo-restricted.cube-325885-2022-3-15-8:10:13 (download)
lumo-restricted.cube-325885-2022-3-15-8:10:13 (download)
image_resset: api/image_reset/72248
Calculation performed by Eric Bylaska - tahoma.emsl.pnl.gov
Numbers of cpus used for calculation = 72
Calculation walltime = 52966.400000 seconds (0 days 14 hours 42 minutes 46 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 72248
iupac = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
inchi = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2
inchikey = RJHXDPSAGCSDQH-UHFFFAOYSA-N
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1}
calculation_type = ov
theory = pspw4
xc = pbe0
basis = 100.0 Ry
charge,mult = -1 1
energy = -167.638400 Hartrees
enthalpy correct.= 0.138629 Hartrees
entropy = 104.437 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.686 kcal/mol
Honig cavity dispersion = 9.130 kcal/mol
ASA solvent accesible surface area = 365.208 Angstrom2
ASA solvent accesible volume = 355.708 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.33963
2 Stretch C1 C5 1.46774
3 Stretch C1 C15 1.46856
4 Stretch C2 H3 1.05764
5 Stretch C2 H4 1.05694
6 Stretch C5 N6 1.43879
7 Stretch C5 C9 1.35179
8 Stretch N6 O7 1.21848
9 Stretch N6 O8 1.22272
10 Stretch C9 C10 1.38138
11 Stretch C9 H19 1.06174
12 Stretch C10 N11 1.40857
13 Stretch C10 C14 1.38009
14 Stretch N11 O12 1.22517
15 Stretch N11 O13 1.22486
16 Stretch C14 C15 1.35420
17 Stretch C14 H20 1.06176
18 Stretch C15 N16 1.43753
19 Stretch N16 O17 1.21916
20 Stretch N16 O18 1.22366
21 Bend C2 C1 C5 124.07804
22 Bend C2 C1 C15 124.69619
23 Bend C5 C1 C15 111.22453
24 Bend C1 C2 H3 120.25901
25 Bend C1 C2 H4 120.44900
26 Bend H3 C2 H4 119.29177
27 Bend C1 C5 N6 122.69604
28 Bend C1 C5 C9 123.72111
29 Bend N6 C5 C9 113.58168
30 Bend C5 N6 O7 119.39557
31 Bend C5 N6 O8 118.37734
32 Bend O7 N6 O8 122.22101
33 Bend C5 C9 C10 120.95363
34 Bend C5 C9 H19 119.37288
35 Bend C10 C9 H19 119.67075
36 Bend C9 C10 N11 120.14433
37 Bend C9 C10 C14 119.49563
38 Bend N11 C10 C14 120.35990
39 Bend C10 N11 O12 118.50952
40 Bend C10 N11 O13 118.52018
41 Bend O12 N11 O13 122.97030
42 Bend C10 C14 C15 121.13385
43 Bend C10 C14 H20 119.64909
44 Bend C15 C14 H20 119.21573
45 Bend C1 C15 C14 123.44166
46 Bend C1 C15 N16 122.75086
47 Bend C14 C15 N16 113.80613
48 Bend C15 N16 O17 119.37870
49 Bend C15 N16 O18 118.61835
50 Bend O17 N16 O18 121.99933
51 Dihedral C1 C5 N6 O7 -20.94673
52 Dihedral C1 C5 N6 O8 159.93055
53 Dihedral C1 C5 C9 C10 1.77576
54 Dihedral C1 C5 C9 H19 -178.82911
55 Dihedral C1 C15 C14 C10 1.52664
56 Dihedral C1 C15 C14 H20 -178.89414
57 Dihedral C1 C15 N16 O17 -15.73069
58 Dihedral C1 C15 N16 O18 164.94627
59 Dihedral C2 C1 C5 N6 -0.82988
60 Dihedral C2 C1 C5 C9 178.75003
61 Dihedral C2 C1 C15 C14 179.60767
62 Dihedral C2 C1 C15 N16 0.05831
63 Dihedral H3 C2 C1 C5 4.56976
64 Dihedral H3 C2 C1 C15 -175.87199
65 Dihedral H4 C2 C1 C5 -175.60281
66 Dihedral H4 C2 C1 C15 3.95544
67 Dihedral C5 C1 C15 C14 -0.78485
68 Dihedral C5 C1 C15 N16 179.66579
69 Dihedral C5 C9 C10 N11 178.84661
70 Dihedral C5 C9 C10 C14 -1.01604
71 Dihedral N6 C5 C1 C15 179.55975
72 Dihedral N6 C5 C9 C10 -178.60998
73 Dihedral N6 C5 C9 H19 0.78515
74 Dihedral O7 N6 C5 C9 159.43451
75 Dihedral O8 N6 C5 C9 -19.68820
76 Dihedral C9 C5 C1 C15 -0.86034
77 Dihedral C9 C10 N11 O12 -0.48487
78 Dihedral C9 C10 N11 O13 179.52075
79 Dihedral C9 C10 C14 C15 -0.60849
80 Dihedral C9 C10 C14 H20 179.81409
81 Dihedral C10 C14 C15 N16 -178.88760
82 Dihedral N11 C10 C9 H19 -0.54673
83 Dihedral N11 C10 C14 C15 179.52916
84 Dihedral N11 C10 C14 H20 -0.04826
85 Dihedral O12 N11 C10 C14 179.37659
86 Dihedral O13 N11 C10 C14 -0.61780
87 Dihedral C14 C10 C9 H19 179.59061
88 Dihedral C14 C15 N16 O17 164.68031
89 Dihedral C14 C15 N16 O18 -14.64273
90 Dihedral N16 C15 C14 H20 0.69162
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 72248
iupac = 2-methyl-1,3,5-trinitrobenzene anion
mformula = C7H4N3O6
InChI = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H2
smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2]
esmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] theory{pspw4} xc{pbe0} basis{100.0 Ry} solvation_type{None} ^{-1}
theory = pspw4
xc = pbe0
basis = 100.0 Ry
charge = -1
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
-- -- -- - 2.73 eV
---- ----
---- ---- LUMO= 0.56 eV
HOMO= -2.42 eV ++++++++++
+++ ++ +++
7 + + + +
++++++++++
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+++ ++ +++
++++ ++++
++++ ++++
6 + + + +
++++++++++
++++ ++++
++++++++++
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++++++++++
++++ ++++
++++++++++
+++ ++ +++
-31.41 eV +++ ++ +++
spin eig occ ---------------------------- restricted -2.42 2.00 restricted -4.88 2.00 restricted -4.96 2.00 restricted -5.04 2.00 restricted -5.43 2.00 restricted -5.47 2.00 restricted -5.53 2.00 restricted -5.67 2.00 restricted -5.74 2.00 restricted -5.83 2.00 restricted -5.92 2.00 restricted -6.03 2.00 restricted -7.60 2.00 restricted -8.13 2.00 restricted -8.42 2.00 restricted -8.53 2.00 restricted -10.40 2.00 restricted -10.47 2.00 restricted -11.14 2.00 restricted -11.22 2.00 restricted -11.61 2.00 restricted -11.64 2.00 restricted -11.82 2.00 restricted -11.90 2.00 restricted -11.99 2.00 restricted -12.21 2.00 restricted -12.67 2.00 restricted -13.44 2.00 restricted -13.49 2.00 restricted -14.74 2.00 restricted -16.73 2.00 restricted -17.32 2.00 restricted -18.11 2.00 restricted -20.34 2.00 restricted -20.38 2.00 restricted -22.36 2.00 restricted -26.21 2.00 restricted -26.34 2.00 restricted -26.41 2.00 restricted -31.17 2.00 restricted -31.34 2.00 restricted -31.41 2.00 restricted 2.73 0.00 restricted 2.69 0.00 restricted 2.63 0.00 restricted 2.58 0.00 restricted 1.92 0.00 restricted 1.91 0.00 restricted 0.88 0.00 restricted 0.56 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -66.3 cm-1 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 52.99 13.99 54.00 50.00 52.95 13.95 54.00 100.00 52.49 13.49 54.00 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 = 79.441 kcal/mol ( 0.126597) vibrational contribution to enthalpy correction = 84.622 kcal/mol ( 0.134854) vibrational contribution to Entropy = 29.721 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 = 0.134857 kcal/mol ( 84.624 kcal/mol)
- model vibrational DOS enthalpy correction = 0.135971 kcal/mol ( 85.323 kcal/mol)
- vibrational DOS Entropy = 0.000047 ( 29.767 cal/mol-k)
- model vibrational DOS Entropy = 0.000050 ( 31.580 cal/mol-k)
- original gas Energy = -167.638400 (-105194.683 kcal/mol)
- original gas Enthalpy = -167.499771 (-105107.692 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -167.499768 (-105107.690 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -167.498654 (-105106.991 kcal/mol, delta= 0.701)
- original gas Entropy = 0.000166 ( 104.437 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 104.483 cal/mol-k,delta= 0.046)
- model DOS gas Entropy = 0.000169 ( 106.296 cal/mol-k,delta= 1.859)
- original gas Free Energy = -167.549392 (-105138.830 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -167.549411 (-105138.842 kcal/mol, delta= -0.012)
- model DOS gas Free Energy = -167.549159 (-105138.684 kcal/mol, delta= 0.147)
- original sol Free Energy = -167.549392 (-105138.830 kcal/mol)
- unadjusted DOS sol Free Energy = -167.549411 (-105138.842 kcal/mol)
- model DOS sol Free Energy = -167.549159 (-105138.684 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.134894 kcal/mol ( 84.647 kcal/mol)
- model vibrational DOS enthalpy correction = 0.136064 kcal/mol ( 85.381 kcal/mol)
- vibrational DOS Entropy = 0.000049 ( 30.974 cal/mol-k)
- model vibrational DOS Entropy = 0.000053 ( 32.961 cal/mol-k)
- original gas Energy = -167.638400 (-105194.683 kcal/mol)
- original gas Enthalpy = -167.499771 (-105107.692 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -167.499731 (-105107.667 kcal/mol, delta= 0.025)
- model DOS gas Enthalpy = -167.498562 (-105106.933 kcal/mol, delta= 0.759)
- original gas Entropy = 0.000166 ( 104.437 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000168 ( 105.690 cal/mol-k,delta= 1.253)
- model DOS gas Entropy = 0.000172 ( 107.677 cal/mol-k,delta= 3.240)
- original gas Free Energy = -167.549392 (-105138.830 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -167.549948 (-105139.179 kcal/mol, delta= -0.349)
- model DOS gas Free Energy = -167.549723 (-105139.037 kcal/mol, delta= -0.207)
- original sol Free Energy = -167.549392 (-105138.830 kcal/mol)
- unadjusted DOS sol Free Energy = -167.549948 (-105139.179 kcal/mol)
- model DOS sol Free Energy = -167.549723 (-105139.037 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.134717 kcal/mol ( 84.536 kcal/mol)
- model vibrational DOS enthalpy correction = 0.136428 kcal/mol ( 85.610 kcal/mol)
- vibrational DOS Entropy = 0.000050 ( 31.309 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.273 cal/mol-k)
- original gas Energy = -167.638400 (-105194.683 kcal/mol)
- original gas Enthalpy = -167.499771 (-105107.692 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -167.499908 (-105107.778 kcal/mol, delta= -0.086)
- model DOS gas Enthalpy = -167.498197 (-105106.705 kcal/mol, delta= 0.988)
- original gas Entropy = 0.000166 ( 104.437 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000169 ( 106.026 cal/mol-k,delta= 1.589)
- model DOS gas Entropy = 0.000174 ( 108.989 cal/mol-k,delta= 4.552)
- original gas Free Energy = -167.549392 (-105138.830 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -167.550284 (-105139.390 kcal/mol, delta= -0.560)
- model DOS gas Free Energy = -167.549981 (-105139.200 kcal/mol, delta= -0.370)
- original sol Free Energy = -167.549392 (-105138.830 kcal/mol)
- unadjusted DOS sol Free Energy = -167.550284 (-105139.390 kcal/mol)
- model DOS sol Free Energy = -167.549981 (-105139.200 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -66.310 0.184
2 -0.000 0.007
3 -0.000 0.024
4 0.000 0.426
5 0.000 0.314
6 0.000 0.013
7 0.000 0.633
8 90.780 0.009
9 114.620 0.309
10 130.960 0.213
11 159.360 0.751
12 183.010 1.328
13 216.580 1.287
14 285.080 0.175
15 317.890 0.114
16 342.650 0.446
17 362.860 0.059
18 384.710 0.226
19 393.900 0.758
20 465.780 0.059
21 476.400 0.133
22 569.130 0.119
23 587.350 0.724
24 602.900 0.770
25 699.110 1.327
26 729.210 3.462
27 737.300 1.233
28 755.540 3.515
29 804.180 1.672
30 807.380 0.551
31 822.430 2.352
32 826.720 1.994
33 863.180 1.800
34 912.240 8.622
35 914.620 5.902
36 919.930 4.400
37 960.660 2.573
38 1014.730 2.837
39 1021.390 0.921
40 1051.450 4.192
41 1115.690 21.754
42 1210.800 0.206
43 1227.790 4.853
44 1346.000 41.488
45 1352.820 63.713
46 1380.030 113.237
47 1393.300 43.251
48 1419.120 20.344
49 1445.990 54.626
50 1487.450 20.192
51 1544.570 13.070
52 1567.640 41.143
53 1585.270 16.212
54 1617.620 30.271
55 1620.380 8.914
56 1704.200 42.214
57 3212.630 0.477
58 3246.720 3.132
59 3254.070 3.465
60 3339.890 0.998
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RJHXDPSAGCSDQH-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
13459 -50.597 -50.169 -51.396 27.568 -23.828 AB + C --> AC + B "[CH2]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O + [OH-] --> [CH2]c1c(N(=O)=O)cc(O)cc1N(=O)=O + O=N[O-]"
3089 281.652 281.808 279.690 -119.937 159.753 AB + C --> AC + B "O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)[CH2] ^{-1} + hydroxide ^{-1} --> O=N(=O)[C]1=[CH]=C(N(=O)=O)C(=C)C(=C=1)N(=O)=O + O ^{-2}"
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predict: :predict
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alleigs: :alleigs
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energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
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