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The id(s) for emsiles = Cc1ccc(cc1)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} property{nmr} are: 33819
Use id=% instead of esmiles to print other entries.
mformula = C7H9N1
iupac = 4-methylaniline
PubChem = 7813
PubChem LCSS = 7813
cas = 106-49-0
synonyms = p-Toluidine; 4-Methylaniline; 106-49-0; 4-Toluidine; 4-AMINOTOLUENE; p-Tolylamine; 4-Methylbenzenamine; Benzenamine, 4-methyl-; p-Methylbenzenamine; p-Methylaniline; p-Toluidin; p-Aminotoluene; 1-Amino-4-methylbenzene; Naphtol AS-KG; Naphtol AS-KGLL; Aniline, p-methyl-; 4-Aminotoluen; 4-Amino-1-methylbenzene; p-tolyl-amine; RCRA waste number U353; Toluidine, p-; C.I. Azoic Coupling Component 107; 4-methylphenylamine; NSC 15350; p-Toluidin [Czech]; p-Toluidyna [Polish]; 4-Aminotoluen [Czech]; C.I. 37107; RCRA waste no. U353; UNII-I1D0KL7I4U; CCRIS 598; CHEMBL58521; CHEBI:37825; HSDB 2044; CI Azoic Coupling Component 107; RZXMPPFPUUCRFN-UHFFFAOYSA-N; EINECS 203-403-1; MFCD00007906; SBB040498; CI 37107; AI3-19858; DSSTox_CID_1872; DSSTox_RID_76377; DSSTox_GSID_21872; 26915-12-8; para-toluidine; 12221-03-3; CAS-106-49-0; Benzenamine, 4-methyl-, hydrochloride (1:1); 4methylaniline; p-Toluidyna; 4-tolylamine; 4-amino-toluene; 4-aminotoluene;; P-methyl aniline; para-methylaniline; 4-methyl aniline; 4-methyl-aniline; 4-methyl-phenylamine; ZINC04774057; 4-Methyl-benzenamine; ACMC-1BUTV; Benzenamine, ar-methyl-; AC1L1PLX; 4-Methyl-1-aminobenzene; AC1Q2M4W; AC1Q2QT1; I1D0KL7I4U; WLN: ZR D1; SCHEMBL11887; p-Toluidine, liquid or solid; KSC174O3N; 236314_ALDRICH; 461121_ALDRICH; 540-23-8 (hydrochloride); Jsp000585; DTXSID6021872; 4-Aminotoluene; 4-Methylaniline; 89630_FLUKA; CTK0H4736; METHYL, (4-AMINOPHENYL)-; NSC15350; ZINC4774057; Tox21_202142; Tox21_300168; ANW-15355; AR-1L2546; BDBM50008562; NSC-15350; STL137776; AZOIC COUPLING COMPONENT 107; AKOS000119134; AS06931; CS11898; EBD2205419; MCULE-1635792225; MP-2215; NSC 114040; RP18879; NCGC00247917-01; NCGC00247917-02; NCGC00247917-03; NCGC00254002-01; NCGC00259691-01; AJ-52237; AK-98650; AN-22437; BP-11946; CJ-12281; KB-60040; OR000308; OR124826; OR198652; OR250876; OR250877; OR334191; AB1002014; DB-024354; LS-154306; ST2413652; TC-104100; TR-032996; FT-0654835; ST45255282; AZ0001-0112; 79533-EP2272972A1; 79533-EP2272973A1; 79533-EP2275403A1; 79533-EP2277872A1; 79533-EP2284157A1; 79533-EP2305695A2; 79533-EP2305696A2; 79533-EP2305697A2; 79533-EP2305698A2; 142395-EP2280001A1; 142395-EP2281563A1; 142395-EP2292593A2; p-Toluidine, liquid or solid [UN1708] [Poison]; I01-6358; p-Toluidine, liquid or solid [UN1708] [Poison]; T6075853; F2190-0420; InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H; 4MN
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 = 33819
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-8-6-4:56:6 (download)
homo-restricted.cube-2016-8-6-4:56:6 (download)
mo_orbital_nwchemarrows.out-399558-2018-5-21-17:38:55 (download)
image_resset: api/image_reset/33819
Calculation performed by we13550
Numbers of cpus used for calculation = 1
Calculation walltime = 143896.700000 seconds (1 days 15 hours 58 minutes 16 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 33819
iupac = 4-methylaniline
mformula = C7H9N1
inchi = InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
inchikey = RZXMPPFPUUCRFN-UHFFFAOYSA-N
esmiles = Cc1ccc(cc1)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} property{nmr}
calculation_type = ovcn
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -327.032095 Hartrees
enthalpy correct.= 0.152941 Hartrees
entropy = 84.991 cal/mol-K
solvation energy = -4.598 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.332 kcal/mol
Honig cavity dispersion = 7.361 kcal/mol
ASA solvent accesible surface area = 294.431 Angstrom2
ASA solvent accesible volume = 268.615 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 17
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.50834
2 Stretch C1 H9 1.08936
3 Stretch C1 H10 1.09168
4 Stretch C1 H11 1.09222
5 Stretch C2 C3 1.39386
6 Stretch C2 C8 1.39699
7 Stretch C3 C4 1.39001
8 Stretch C3 H12 1.08292
9 Stretch C4 C5 1.39637
10 Stretch C4 H13 1.08296
11 Stretch C5 N6 1.40159
12 Stretch C5 C7 1.39921
13 Stretch N6 H14 1.00770
14 Stretch N6 H15 1.00769
15 Stretch C7 C8 1.38695
16 Stretch C7 H16 1.08303
17 Stretch C8 H17 1.08328
18 Bend C2 C1 H9 111.16243
19 Bend C2 C1 H10 111.53407
20 Bend C2 C1 H11 111.54622
21 Bend H9 C1 H10 107.64724
22 Bend H9 C1 H11 107.57187
23 Bend H10 C1 H11 107.16233
24 Bend C1 C2 C3 121.68238
25 Bend C1 C2 C8 121.14824
26 Bend C3 C2 C8 117.16878
27 Bend C2 C3 C4 121.76279
28 Bend C2 C3 H12 119.39998
29 Bend C4 C3 H12 118.83723
30 Bend C3 C4 C5 120.60645
31 Bend C3 C4 H13 119.75779
32 Bend C5 C4 H13 119.63502
33 Bend C4 C5 N6 121.01379
34 Bend C4 C5 C7 118.09443
35 Bend N6 C5 C7 120.81150
36 Bend C5 N6 H14 114.70223
37 Bend C5 N6 H15 114.69771
38 Bend H14 N6 H15 111.16089
39 Bend C5 C7 C8 120.64998
40 Bend C5 C7 H16 119.55622
41 Bend C8 C7 H16 119.79307
42 Bend C2 C8 C7 121.71728
43 Bend C2 C8 H17 119.46399
44 Bend C7 C8 H17 118.81873
45 Dihedral C1 C2 C3 C4 -179.67503
46 Dihedral C1 C2 C3 H12 0.32042
47 Dihedral C1 C2 C8 C7 179.68445
48 Dihedral C1 C2 C8 H17 -0.31791
49 Dihedral C2 C3 C4 C5 0.06227
50 Dihedral C2 C3 C4 H13 -179.62457
51 Dihedral C2 C8 C7 C5 -0.07793
52 Dihedral C2 C8 C7 H16 179.61162
53 Dihedral C3 C2 C1 H9 -4.07992
54 Dihedral C3 C2 C1 H10 -124.22749
55 Dihedral C3 C2 C1 H11 115.98014
56 Dihedral C3 C2 C8 C7 -0.04044
57 Dihedral C3 C2 C8 H17 179.95720
58 Dihedral C3 C4 C5 N6 -176.94498
59 Dihedral C3 C4 C5 C7 -0.17737
60 Dihedral C4 C3 C2 C8 0.04829
61 Dihedral C4 C5 N6 H14 -26.36977
62 Dihedral C4 C5 N6 H15 -156.82910
63 Dihedral C4 C5 C7 C8 0.18514
64 Dihedral C4 C5 C7 H16 -179.50514
65 Dihedral C5 C4 C3 H12 -179.93320
66 Dihedral C5 C7 C8 H17 179.92441
67 Dihedral N6 C5 C4 H13 2.74224
68 Dihedral N6 C5 C7 C8 176.95958
69 Dihedral N6 C5 C7 H16 -2.73070
70 Dihedral C7 C5 C4 H13 179.50985
71 Dihedral C7 C5 N6 H14 156.95047
72 Dihedral C7 C5 N6 H15 26.49114
73 Dihedral C8 C2 C1 H9 176.20769
74 Dihedral C8 C2 C1 H10 56.06013
75 Dihedral C8 C2 C1 H11 -63.73225
76 Dihedral C8 C2 C3 H12 -179.95626
77 Dihedral H12 C3 C4 H13 0.37996
78 Dihedral H16 C7 C8 H17 -0.38604
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 33819
iupac = 4-methylaniline
mformula = C7H9N1
InChI = InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
smiles = Cc1ccc(cc1)N
esmiles = Cc1ccc(cc1)N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} property{nmr}
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
---------- 14.09 eV
-- -- -- -
---- ----
--- -- ---
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---- ----
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-- -- -- -
--- -- ---
--- -- ---
-- -- -- -
- - - - --
6 - - - -
6 - - - -
- - - - --
-- -- -- -
- - - - --
---- ----
-- -- -- - LUMO= -0.56 eV
HOMO= -5.80 eV ++++++++++
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-25.09 eV ++++++++++
spin eig occ ---------------------------- restricted -25.09 2.00 restricted -23.13 2.00 restricted -20.73 2.00 restricted -20.42 2.00 restricted -18.49 2.00 restricted -16.84 2.00 restricted -15.99 2.00 restricted -14.23 2.00 restricted -13.95 2.00 restricted -12.62 2.00 restricted -12.09 2.00 restricted -11.73 2.00 restricted -11.50 2.00 restricted -11.45 2.00 restricted -10.51 2.00 restricted -10.43 2.00 restricted -9.74 2.00 restricted -9.26 2.00 restricted -8.52 2.00 restricted -7.14 2.00 restricted -5.80 2.00 restricted -0.56 0.00 restricted -0.20 0.00 restricted -0.14 0.00 restricted 0.06 0.00 restricted 0.34 0.00 restricted 0.65 0.00 restricted 0.93 0.00 restricted 1.05 0.00 restricted 1.22 0.00 restricted 1.52 0.00 restricted 1.69 0.00 restricted 1.78 0.00 restricted 2.10 0.00 restricted 2.21 0.00 restricted 2.48 0.00 restricted 2.68 0.00 restricted 2.80 0.00 restricted 3.12 0.00 restricted 3.18 0.00 restricted 3.25 0.00 restricted 3.32 0.00 restricted 3.56 0.00 restricted 3.61 0.00 restricted 3.72 0.00 restricted 3.87 0.00 restricted 4.05 0.00 restricted 4.17 0.00 restricted 4.33 0.00 restricted 4.42 0.00 restricted 4.57 0.00 restricted 4.65 0.00 restricted 4.74 0.00 restricted 4.95 0.00 restricted 5.16 0.00 restricted 5.33 0.00 restricted 5.41 0.00 restricted 5.59 0.00 restricted 5.76 0.00 restricted 5.97 0.00 restricted 6.36 0.00 restricted 6.47 0.00 restricted 6.53 0.00 restricted 6.76 0.00 restricted 7.08 0.00 restricted 7.54 0.00 restricted 7.72 0.00 restricted 7.79 0.00 restricted 8.10 0.00 restricted 8.33 0.00 restricted 8.53 0.00 restricted 8.80 0.00 restricted 9.48 0.00 restricted 9.97 0.00 restricted 10.08 0.00 restricted 10.52 0.00 restricted 11.55 0.00 restricted 11.82 0.00 restricted 11.92 0.00 restricted 12.21 0.00 restricted 12.85 0.00 restricted 13.03 0.00 restricted 13.14 0.00 restricted 13.30 0.00 restricted 13.59 0.00 restricted 14.09 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 51 Total number of negative frequencies = 0 Number of lowest frequencies = 8 (frequency threshold = 500 ) Exact dos norm = 45.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 44.99 8.00 45.00 50.00 44.89 7.89 45.00 100.00 44.65 7.65 45.00 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 = 90.620 kcal/mol ( 0.144412) vibrational contribution to enthalpy correction = 93.603 kcal/mol ( 0.149166) vibrational contribution to Entropy = 17.160 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 = 0.149168 kcal/mol ( 93.604 kcal/mol)
- model vibrational DOS enthalpy correction = 0.149179 kcal/mol ( 93.611 kcal/mol)
- vibrational DOS Entropy = 0.000027 ( 17.200 cal/mol-k)
- model vibrational DOS Entropy = 0.000027 ( 17.217 cal/mol-k)
- original gas Energy = -327.032095 (-205215.736 kcal/mol)
- original gas Enthalpy = -326.879154 (-205119.764 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -326.879152 (-205119.763 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -326.879141 (-205119.756 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000135 ( 84.991 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000136 ( 85.032 cal/mol-k,delta= 0.041)
- model DOS gas Entropy = 0.000136 ( 85.049 cal/mol-k,delta= 0.058)
- original gas Free Energy = -326.919536 (-205145.104 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -326.919553 (-205145.115 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -326.919550 (-205145.113 kcal/mol, delta= -0.009)
- original sol Free Energy = -326.926863 (-205149.702 kcal/mol)
- unadjusted DOS sol Free Energy = -326.926880 (-205149.713 kcal/mol)
- model DOS sol Free Energy = -326.926877 (-205149.711 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.149123 kcal/mol ( 93.576 kcal/mol)
- model vibrational DOS enthalpy correction = 0.149252 kcal/mol ( 93.657 kcal/mol)
- vibrational DOS Entropy = 0.000028 ( 17.581 cal/mol-k)
- model vibrational DOS Entropy = 0.000028 ( 17.784 cal/mol-k)
- original gas Energy = -327.032095 (-205215.736 kcal/mol)
- original gas Enthalpy = -326.879154 (-205119.764 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -326.879196 (-205119.791 kcal/mol, delta= -0.027)
- model DOS gas Enthalpy = -326.879068 (-205119.711 kcal/mol, delta= 0.054)
- original gas Entropy = 0.000135 ( 84.991 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000136 ( 85.412 cal/mol-k,delta= 0.421)
- model DOS gas Entropy = 0.000136 ( 85.615 cal/mol-k,delta= 0.624)
- original gas Free Energy = -326.919536 (-205145.104 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -326.919778 (-205145.257 kcal/mol, delta= -0.152)
- model DOS gas Free Energy = -326.919747 (-205145.237 kcal/mol, delta= -0.133)
- original sol Free Energy = -326.926863 (-205149.702 kcal/mol)
- unadjusted DOS sol Free Energy = -326.927106 (-205149.854 kcal/mol)
- model DOS sol Free Energy = -326.927074 (-205149.835 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.149044 kcal/mol ( 93.527 kcal/mol)
- model vibrational DOS enthalpy correction = 0.149448 kcal/mol ( 93.780 kcal/mol)
- vibrational DOS Entropy = 0.000027 ( 17.106 cal/mol-k)
- model vibrational DOS Entropy = 0.000028 ( 17.727 cal/mol-k)
- original gas Energy = -327.032095 (-205215.736 kcal/mol)
- original gas Enthalpy = -326.879154 (-205119.764 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -326.879276 (-205119.841 kcal/mol, delta= -0.077)
- model DOS gas Enthalpy = -326.878871 (-205119.587 kcal/mol, delta= 0.177)
- original gas Entropy = 0.000135 ( 84.991 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000135 ( 84.938 cal/mol-k,delta= -0.053)
- model DOS gas Entropy = 0.000136 ( 85.559 cal/mol-k,delta= 0.568)
- original gas Free Energy = -326.919536 (-205145.104 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -326.919632 (-205145.165 kcal/mol, delta= -0.061)
- model DOS gas Free Energy = -326.919523 (-205145.096 kcal/mol, delta= 0.008)
- original sol Free Energy = -326.926863 (-205149.702 kcal/mol)
- unadjusted DOS sol Free Energy = -326.926959 (-205149.763 kcal/mol)
- model DOS sol Free Energy = -326.926850 (-205149.694 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.517
2 -0.000 0.178
3 -0.000 0.073
4 -0.000 0.136
5 -0.000 0.047
6 -0.000 1.718
7 61.280 0.057
8 145.470 1.677
9 267.840 7.320
10 305.590 0.941
11 324.570 1.054
12 418.750 0.081
13 422.940 0.066
14 477.200 3.341
15 512.500 30.933
16 635.170 143.437
17 665.460 0.026
18 719.660 1.960
19 763.610 4.793
20 824.820 0.331
21 829.110 31.331
22 849.680 3.055
23 941.680 0.782
24 966.940 0.073
25 1005.920 2.553
26 1050.860 3.595
27 1069.550 1.432
28 1099.700 0.360
29 1156.780 1.101
30 1205.290 3.212
31 1231.310 0.178
32 1294.770 36.521
33 1333.740 2.105
34 1363.870 0.198
35 1421.930 0.135
36 1471.590 1.401
37 1492.760 3.024
38 1507.980 7.818
39 1563.700 92.387
40 1622.960 2.754
41 1658.000 1.695
42 1666.320 49.577
43 3034.780 7.547
44 3065.150 11.649
45 3096.740 9.978
46 3150.660 0.110
47 3159.570 4.920
48 3163.280 0.095
49 3191.210 1.120
50 3567.570 26.198
51 3641.350 4.411
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = RZXMPPFPUUCRFN-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
1240 -79.979 -75.919 -72.707 -7.366 -80.073 AB + C --> AC + B "Cc1ccc(Cl)cc1 + [NH2-] --> Cc1ccc(N)cc1 + [Cl-]"
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