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 = COC1=C(CC(=O)C=C1)N(=O)=O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 76858
Use id=% instead of esmiles to print other entries.
mformula = C7H7N1O4
iupac = COC1=C(CC(=O)C=C1)N(=O)=O
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 = 76858
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-873985-2023-4-14-16:37:2 (download)
homo-restricted.cube-873985-2023-4-14-16:37:2 (download)
cosmo.xyz-873985-2023-4-14-16:37:2 (download)
mo_orbital_nwchemarrows-2023-5-31-15-25-172768.out-448319-2023-5-31-16:38:24 (download)
image_resset: api/image_reset/76858
Calculation performed by Eric Bylaska - arrow6.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 56537.600000 seconds (0 days 15 hours 42 minutes 17 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 76858
iupac = COC1=C(CC(=O)C=C1)N(=O)=O
mformula = C7H7N1O4
inchi = InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-3H,4H2,1H3
inchikey = ZMZVJAFETOECQE-UHFFFAOYSA-N
esmiles = COC1=C(CC(=O)C=C1)N(=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 = -626.665342 Hartrees
enthalpy correct.= 0.149966 Hartrees
entropy = 104.955 cal/mol-K
solvation energy = -21.384 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.546 kcal/mol
Honig cavity dispersion = 8.429 kcal/mol
ASA solvent accesible surface area = 337.144 Angstrom2
ASA solvent accesible volume = 315.962 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 19
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.43023
2 Stretch C1 H15 1.08489
3 Stretch C1 H16 1.09017
4 Stretch C1 H17 1.09017
5 Stretch O2 C3 1.33842
6 Stretch C3 C4 1.36425
7 Stretch C3 C10 1.46373
8 Stretch C4 C5 1.49680
9 Stretch C4 N12 1.44886
10 Stretch C5 H6 1.09287
11 Stretch C5 H7 1.09293
12 Stretch C5 C8 1.51658
13 Stretch C8 C9 1.46839
14 Stretch C8 O11 1.21580
15 Stretch C9 C10 1.34144
16 Stretch C9 H18 1.08103
17 Stretch C10 H19 1.07900
18 Stretch N12 O13 1.22696
19 Stretch N12 O14 1.23569
20 Bend O2 C1 H15 104.64994
21 Bend O2 C1 H16 111.54138
22 Bend O2 C1 H17 111.54276
23 Bend H15 C1 H16 109.27062
24 Bend H15 C1 H17 109.27192
25 Bend H16 C1 H17 110.37773
26 Bend C1 O2 C3 121.45702
27 Bend O2 C3 C4 121.58375
28 Bend O2 C3 C10 119.90425
29 Bend C4 C3 C10 118.51200
30 Bend C3 C4 C5 122.32990
31 Bend C3 C4 N12 123.10861
32 Bend C5 C4 N12 114.56146
33 Bend C4 C5 H6 110.00398
34 Bend C4 C5 H7 109.98508
35 Bend C4 C5 C8 116.96803
36 Bend H6 C5 H7 103.99755
37 Bend H6 C5 C8 107.54444
38 Bend H7 C5 C8 107.52230
39 Bend C5 C8 C9 116.99256
40 Bend C5 C8 O11 121.43881
41 Bend C9 C8 O11 121.56863
42 Bend C8 C9 C10 121.42082
43 Bend C8 C9 H18 116.99824
44 Bend C10 C9 H18 121.58093
45 Bend C3 C10 C9 123.77648
46 Bend C3 C10 H19 117.41382
47 Bend C9 C10 H19 118.80970
48 Bend C4 N12 O13 120.06422
49 Bend C4 N12 O14 115.90554
50 Bend O13 N12 O14 124.03024
51 Dihedral C1 O2 C3 C4 179.93676
52 Dihedral C1 O2 C3 C10 -0.04446
53 Dihedral O2 C3 C4 C5 -179.94410
54 Dihedral O2 C3 C4 N12 -0.00101
55 Dihedral O2 C3 C10 C9 -179.98707
56 Dihedral O2 C3 C10 H19 0.01476
57 Dihedral C3 O2 C1 H15 -179.97943
58 Dihedral C3 O2 C1 H16 61.99102
59 Dihedral C3 O2 C1 H17 -61.94764
60 Dihedral C3 C4 C5 H6 -123.17319
61 Dihedral C3 C4 C5 H7 122.85420
62 Dihedral C3 C4 C5 C8 -0.13650
63 Dihedral C3 C4 N12 O13 0.30473
64 Dihedral C3 C4 N12 O14 -179.71229
65 Dihedral C3 C10 C9 C8 0.00980
66 Dihedral C3 C10 C9 H18 179.97445
67 Dihedral C4 C3 C10 C9 0.03114
68 Dihedral C4 C3 C10 H19 -179.96703
69 Dihedral C4 C5 C8 C9 0.16768
70 Dihedral C4 C5 C8 O11 -179.84627
71 Dihedral C5 C4 C3 C10 0.03737
72 Dihedral C5 C4 N12 O13 -179.74814
73 Dihedral C5 C4 N12 O14 0.23484
74 Dihedral C5 C8 C9 C10 -0.11117
75 Dihedral C5 C8 C9 H18 179.92263
76 Dihedral H6 C5 C4 N12 56.87922
77 Dihedral H6 C5 C8 C9 124.45983
78 Dihedral H6 C5 C8 O11 -55.55413
79 Dihedral H7 C5 C4 N12 -57.09339
80 Dihedral H7 C5 C8 C9 -124.08077
81 Dihedral H7 C5 C8 O11 55.90527
82 Dihedral C8 C5 C4 N12 179.91591
83 Dihedral C8 C9 C10 H19 -179.99206
84 Dihedral C10 C3 C4 N12 179.98046
85 Dihedral C10 C9 C8 O11 179.90281
86 Dihedral O11 C8 C9 H18 -0.06340
87 Dihedral H18 C9 C10 H19 -0.02741
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 76858
iupac = COC1=C(CC(=O)C=C1)N(=O)=O
mformula = C7H7N1O4
InChI = InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-3H,4H2,1H3
smiles = COC1=C(CC(=O)C=C1)N(=O)=O
esmiles = COC1=C(CC(=O)C=C1)N(=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 - - - -
8 - - - -
6 - - - -
9 - - - -
7 - - - -
11 - - - -
6 - - - -
6 - - - -
- - - - --
- - - - --
8 - - - -
7 - - - -
11 - - - -
9 - - - -
6 - - - -
10 - - - -
12 - - - -
13 - - - -
17 - - - -
10 - - - -
-- -- -- -
---- ---- LUMO= -3.32 eV
HOMO= -6.96 eV ++++ ++++
++ ++ ++ +
+ + + + ++
6 + + + +
++ ++ ++ +
++++ ++++
++++ ++++
++++ ++++
++++++++++
+++ ++ +++
-33.84 eV ++++++++++
spin eig occ ---------------------------- restricted -33.84 2.00 restricted -30.19 2.00 restricted -29.10 2.00 restricted -29.06 2.00 restricted -24.06 2.00 restricted -22.32 2.00 restricted -20.99 2.00 restricted -20.06 2.00 restricted -19.01 2.00 restricted -17.48 2.00 restricted -16.39 2.00 restricted -15.50 2.00 restricted -15.05 2.00 restricted -14.86 2.00 restricted -14.70 2.00 restricted -14.04 2.00 restricted -13.40 2.00 restricted -13.22 2.00 restricted -12.65 2.00 restricted -12.43 2.00 restricted -12.15 2.00 restricted -11.81 2.00 restricted -10.98 2.00 restricted -10.72 2.00 restricted -10.50 2.00 restricted -10.01 2.00 restricted -9.12 2.00 restricted -8.97 2.00 restricted -8.64 2.00 restricted -8.55 2.00 restricted -7.63 2.00 restricted -6.96 2.00 restricted -3.32 0.00 restricted -1.81 0.00 restricted -0.19 0.00 restricted 0.08 0.00 restricted 0.17 0.00 restricted 0.34 0.00 restricted 0.73 0.00 restricted 0.79 0.00 restricted 0.89 0.00 restricted 1.13 0.00 restricted 1.17 0.00 restricted 1.74 0.00 restricted 1.91 0.00 restricted 1.91 0.00 restricted 2.05 0.00 restricted 2.28 0.00 restricted 2.63 0.00 restricted 2.69 0.00 restricted 2.80 0.00 restricted 2.99 0.00 restricted 3.00 0.00 restricted 3.28 0.00 restricted 3.40 0.00 restricted 3.46 0.00 restricted 3.54 0.00 restricted 3.72 0.00 restricted 3.75 0.00 restricted 3.87 0.00 restricted 3.92 0.00 restricted 3.99 0.00 restricted 4.21 0.00 restricted 4.25 0.00 restricted 4.44 0.00 restricted 4.68 0.00 restricted 4.77 0.00 restricted 4.89 0.00 restricted 5.11 0.00 restricted 5.32 0.00 restricted 5.61 0.00 restricted 5.69 0.00 restricted 5.71 0.00 restricted 5.83 0.00 restricted 6.21 0.00 restricted 6.24 0.00 restricted 6.30 0.00 restricted 6.50 0.00 restricted 6.79 0.00 restricted 6.87 0.00 restricted 6.95 0.00 restricted 7.52 0.00 restricted 7.66 0.00 restricted 7.68 0.00 restricted 7.75 0.00 restricted 7.97 0.00 restricted 8.16 0.00 restricted 8.26 0.00 restricted 8.33 0.00 restricted 8.61 0.00 restricted 8.74 0.00 restricted 8.89 0.00 restricted 9.18 0.00 restricted 9.30 0.00 restricted 9.63 0.00 restricted 9.74 0.00 restricted 9.85 0.00 restricted 10.30 0.00 restricted 10.32 0.00 restricted 10.64 0.00 restricted 11.06 0.00 restricted 11.54 0.00 restricted 11.76 0.00 restricted 11.94 0.00 restricted 12.01 0.00 restricted 12.23 0.00 restricted 12.92 0.00 restricted 13.03 0.00 restricted 13.20 0.00 restricted 13.28 0.00 restricted 13.56 0.00 restricted 13.80 0.00 restricted 14.20 0.00 restricted 14.60 0.00 restricted 14.67 0.00 restricted 14.88 0.00 restricted 15.25 0.00 restricted 15.28 0.00 restricted 15.42 0.00 restricted 15.79 0.00 restricted 15.86 0.00 restricted 16.07 0.00 restricted 16.19 0.00 restricted 16.65 0.00 restricted 16.68 0.00 restricted 16.89 0.00 restricted 17.00 0.00 restricted 17.11 0.00 restricted 17.31 0.00 restricted 17.45 0.00 restricted 18.06 0.00 restricted 18.59 0.00 restricted 18.67 0.00 restricted 19.13 0.00 restricted 19.34 0.00 restricted 19.51 0.00 restricted 20.16 0.00 restricted 20.21 0.00 restricted 20.50 0.00 restricted 20.98 0.00 restricted 20.99 0.00 restricted 21.35 0.00 restricted 21.72 0.00 restricted 22.42 0.00 restricted 22.49 0.00 restricted 22.99 0.00 restricted 23.42 0.00 restricted 23.66 0.00 restricted 24.05 0.00 restricted 24.79 0.00 restricted 24.99 0.00 restricted 25.27 0.00 restricted 25.32 0.00 restricted 25.81 0.00 restricted 26.18 0.00 restricted 26.74 0.00 restricted 27.13 0.00 restricted 27.40 0.00 restricted 27.64 0.00 restricted 28.56 0.00 restricted 28.68 0.00 restricted 28.91 0.00 restricted 29.08 0.00 restricted 29.38 0.00 restricted 29.48 0.00 restricted 29.70 0.00 restricted 29.80 0.00 restricted 30.16 0.00 restricted 30.21 0.00 restricted 30.39 0.00 restricted 30.86 0.00 restricted 30.93 0.00 restricted 30.99 0.00 restricted 31.34 0.00 restricted 31.93 0.00 restricted 31.97 0.00 restricted 32.16 0.00 restricted 32.28 0.00 restricted 32.60 0.00 restricted 33.02 0.00 restricted 33.30 0.00 restricted 33.77 0.00 restricted 34.09 0.00 restricted 34.23 0.00 restricted 34.75 0.00 restricted 34.77 0.00 restricted 34.96 0.00 restricted 35.09 0.00 restricted 35.24 0.00 restricted 35.38 0.00 restricted 35.64 0.00 restricted 36.05 0.00 restricted 36.34 0.00 restricted 36.46 0.00 restricted 36.65 0.00 restricted 37.00 0.00 restricted 37.66 0.00 restricted 37.92 0.00 restricted 38.23 0.00 restricted 38.60 0.00 restricted 38.84 0.00 restricted 39.02 0.00 restricted 39.11 0.00 restricted 39.54 0.00 restricted 40.05 0.00 restricted 40.34 0.00 restricted 40.52 0.00 restricted 40.61 0.00 restricted 41.07 0.00 restricted 41.75 0.00 restricted 41.96 0.00 restricted 42.01 0.00 restricted 42.50 0.00 restricted 42.53 0.00 restricted 43.51 0.00 restricted 43.60 0.00 restricted 44.08 0.00 restricted 44.40 0.00 restricted 45.30 0.00 restricted 45.94 0.00 restricted 46.63 0.00 restricted 46.71 0.00 restricted 47.91 0.00 restricted 48.59 0.00 restricted 49.34 0.00 restricted 49.93 0.00 restricted 51.46 0.00 restricted 51.85 0.00 restricted 51.95 0.00 restricted 52.89 0.00 restricted 53.47 0.00 restricted 53.52 0.00 restricted 54.20 0.00 restricted 55.12 0.00 restricted 56.67 0.00 restricted 57.18 0.00 restricted 58.56 0.00 restricted 59.21 0.00 restricted 60.41 0.00 restricted 61.62 0.00 restricted 61.76 0.00 restricted 66.28 0.00 restricted 67.70 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 57 Total number of negative frequencies = 0 Number of lowest frequencies = 13 (frequency threshold = 500 ) Exact dos norm = 51.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 51.00 13.00 51.00 50.00 50.55 12.55 51.00 100.00 49.99 11.99 51.00 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 = 86.689 kcal/mol ( 0.138148) vibrational contribution to enthalpy correction = 91.736 kcal/mol ( 0.146191) vibrational contribution to Entropy = 32.916 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 = 0.146194 kcal/mol ( 91.738 kcal/mol)
- model vibrational DOS enthalpy correction = 0.146194 kcal/mol ( 91.738 kcal/mol)
- vibrational DOS Entropy = 0.000053 ( 33.137 cal/mol-k)
- model vibrational DOS Entropy = 0.000053 ( 33.137 cal/mol-k)
- original gas Energy = -626.665342 (-393238.436 kcal/mol)
- original gas Enthalpy = -626.515376 (-393144.331 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -626.515373 (-393144.329 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -626.515373 (-393144.329 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000167 ( 104.955 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000168 ( 105.176 cal/mol-k,delta= 0.221)
- model DOS gas Entropy = 0.000168 ( 105.176 cal/mol-k,delta= 0.221)
- original gas Free Energy = -626.565243 (-393175.623 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -626.565345 (-393175.687 kcal/mol, delta= -0.064)
- model DOS gas Free Energy = -626.565345 (-393175.687 kcal/mol, delta= -0.064)
- original sol Free Energy = -626.599321 (-393197.007 kcal/mol)
- unadjusted DOS sol Free Energy = -626.599423 (-393197.072 kcal/mol)
- model DOS sol Free Energy = -626.599423 (-393197.072 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.145885 kcal/mol ( 91.544 kcal/mol)
- model vibrational DOS enthalpy correction = 0.146385 kcal/mol ( 91.858 kcal/mol)
- vibrational DOS Entropy = 0.000052 ( 32.480 cal/mol-k)
- model vibrational DOS Entropy = 0.000053 ( 33.528 cal/mol-k)
- original gas Energy = -626.665342 (-393238.436 kcal/mol)
- original gas Enthalpy = -626.515376 (-393144.331 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -626.515682 (-393144.523 kcal/mol, delta= -0.192)
- model DOS gas Enthalpy = -626.515182 (-393144.209 kcal/mol, delta= 0.122)
- original gas Entropy = 0.000167 ( 104.955 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000167 ( 104.520 cal/mol-k,delta= -0.435)
- model DOS gas Entropy = 0.000168 ( 105.567 cal/mol-k,delta= 0.612)
- original gas Free Energy = -626.565243 (-393175.623 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -626.565343 (-393175.685 kcal/mol, delta= -0.062)
- model DOS gas Free Energy = -626.565340 (-393175.684 kcal/mol, delta= -0.061)
- original sol Free Energy = -626.599321 (-393197.007 kcal/mol)
- unadjusted DOS sol Free Energy = -626.599421 (-393197.070 kcal/mol)
- model DOS sol Free Energy = -626.599418 (-393197.068 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.145557 kcal/mol ( 91.339 kcal/mol)
- model vibrational DOS enthalpy correction = 0.146692 kcal/mol ( 92.051 kcal/mol)
- vibrational DOS Entropy = 0.000048 ( 30.010 cal/mol-k)
- model vibrational DOS Entropy = 0.000051 ( 32.226 cal/mol-k)
- original gas Energy = -626.665342 (-393238.436 kcal/mol)
- original gas Enthalpy = -626.515376 (-393144.331 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -626.516010 (-393144.728 kcal/mol, delta= -0.398)
- model DOS gas Enthalpy = -626.514875 (-393144.017 kcal/mol, delta= 0.314)
- original gas Entropy = 0.000167 ( 104.955 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000163 ( 102.049 cal/mol-k,delta= -2.906)
- model DOS gas Entropy = 0.000166 ( 104.266 cal/mol-k,delta= -0.689)
- original gas Free Energy = -626.565243 (-393175.623 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -626.564496 (-393175.154 kcal/mol, delta= 0.469)
- model DOS gas Free Energy = -626.564415 (-393175.103 kcal/mol, delta= 0.520)
- original sol Free Energy = -626.599321 (-393197.007 kcal/mol)
- unadjusted DOS sol Free Energy = -626.598574 (-393196.539 kcal/mol)
- model DOS sol Free Energy = -626.598493 (-393196.488 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.270
2 -0.000 0.526
3 -0.000 0.522
4 -0.000 0.638
5 0.000 0.056
6 0.000 0.014
7 30.570 0.881
8 54.160 0.425
9 90.440 2.623
10 119.190 0.895
11 209.920 1.080
12 230.200 0.060
13 246.400 4.493
14 273.120 0.028
15 325.940 0.023
16 369.560 0.694
17 396.890 2.867
18 438.850 2.042
19 464.120 0.086
20 550.180 0.763
21 607.070 0.073
22 641.300 0.377
23 665.440 4.482
24 752.180 1.852
25 767.810 0.640
26 791.390 0.671
27 827.060 9.284
28 875.110 4.930
29 936.860 2.533
30 1015.280 12.674
31 1016.110 5.543
32 1060.710 10.740
33 1164.930 13.168
34 1165.680 2.172
35 1198.310 13.211
36 1207.640 0.335
37 1222.860 3.742
38 1267.130 28.004
39 1277.610 81.097
40 1343.280 86.407
41 1348.400 1.739
42 1418.600 3.219
43 1453.000 18.432
44 1487.900 0.270
45 1504.560 11.862
46 1510.410 2.662
47 1527.890 49.360
48 1595.730 38.921
49 1685.270 31.892
50 1736.710 76.673
51 3036.540 11.580
52 3049.270 4.361
53 3055.720 0.270
54 3095.530 6.543
55 3150.020 3.729
56 3194.480 0.330
57 3215.510 7.233
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = ZMZVJAFETOECQE-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
15650 18.785 18.340 17.497 -5.957 11.540 AB + C --> AC + B "COc1ccc(cc1N(=O)=O)O --> COC1=C([CH2]=C(C=C1)[O])N(=O)=O"
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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
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
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