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(O)[CH]C(=C[C@H]1O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 80636
Use id=% instead of esmiles to print other entries.
mformula = C7H8N1O5
iupac = COC1=C(O)[CH]C(=C[C@H]1O)N(=O)=O anion
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 = 80636
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-752424-2025-2-10-15:37:2 (download)
lumo-restricted.cube-752424-2025-2-10-15:37:2 (download)
dft-m06-2x-187247.cosmo.xyz-752424-2025-2-10-15:37:2 (download)
mo_orbital_nwchemarrows-2025-4-21-18-46-188361.out-411395-2025-4-23-9:38:9 (download)
image_resset: api/image_reset/80636
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 1908.300000 seconds (0 days 0 hours 31 minutes 48 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 80636
iupac = COC1=C(O)[CH]C(=C[C@H]1O)N(=O)=O anion
mformula = C7H8N1O5
inchi = InChI=1S/C7H8NO5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,5,9-10H,1H3/t5-/m1/s1
inchikey = DSXKHJHWSPSONS-RXMQYKEDSA-N
esmiles = COC1=C(O)[CH]C(=C[C@H]1O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -702.295084 Hartrees
enthalpy correct.= 0.168488 Hartrees
entropy = 107.208 cal/mol-K
solvation energy = -55.506 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.634 kcal/mol
Honig cavity dispersion = 8.870 kcal/mol
ASA solvent accesible surface area = 354.790 Angstrom2
ASA solvent accesible volume = 331.900 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 21
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.41326
2 Stretch C1 H15 1.09086
3 Stretch C1 H16 1.09330
4 Stretch C1 H17 1.09433
5 Stretch O2 C3 1.40429
6 Stretch C3 C4 1.37129
7 Stretch C3 C13 1.47441
8 Stretch C4 O5 1.37740
9 Stretch C4 C6 1.40040
10 Stretch O5 H18 0.96369
11 Stretch C6 H7 1.07386
12 Stretch C6 C8 1.39720
13 Stretch C8 N9 1.47556
14 Stretch C8 C12 1.37310
15 Stretch N9 O10 1.22015
16 Stretch N9 O11 1.22045
17 Stretch C12 C13 1.48477
18 Stretch C12 H19 1.07731
19 Stretch C13 O14 1.48635
20 Stretch C13 H20 1.09534
21 Stretch O14 H21 0.96148
22 Bend O2 C1 H15 107.60741
23 Bend O2 C1 H16 110.99549
24 Bend O2 C1 H17 110.78368
25 Bend H15 C1 H16 109.01547
26 Bend H15 C1 H17 109.83530
27 Bend H16 C1 H17 108.58256
28 Bend C1 O2 C3 112.00294
29 Bend O2 C3 C4 117.05904
30 Bend O2 C3 C13 118.97319
31 Bend C4 C3 C13 123.59214
32 Bend C3 C4 O5 119.00587
33 Bend C3 C4 C6 122.45581
34 Bend O5 C4 C6 118.52169
35 Bend C4 O5 H18 105.11322
36 Bend C4 C6 H7 122.42578
37 Bend C4 C6 C8 114.23269
38 Bend H7 C6 C8 123.21422
39 Bend C6 C8 N9 116.88851
40 Bend C6 C8 C12 125.68654
41 Bend N9 C8 C12 117.37726
42 Bend C8 N9 O10 118.98348
43 Bend C8 N9 O11 118.49170
44 Bend O10 N9 O11 122.52482
45 Bend C8 C12 C13 120.17175
46 Bend C8 C12 H19 119.90478
47 Bend C13 C12 H19 119.65411
48 Bend C3 C13 C12 109.14043
49 Bend C3 C13 O14 112.40505
50 Bend C3 C13 H20 111.47688
51 Bend C12 C13 O14 112.02485
52 Bend C12 C13 H20 111.87126
53 Bend O14 C13 H20 99.71759
54 Bend C13 O14 H21 104.63042
55 Dihedral C1 O2 C3 C4 103.01606
56 Dihedral C1 O2 C3 C13 -83.76452
57 Dihedral O2 C3 C4 O5 1.48788
58 Dihedral O2 C3 C4 C6 -177.00568
59 Dihedral O2 C3 C13 C12 164.00320
60 Dihedral O2 C3 C13 O14 -71.07533
61 Dihedral O2 C3 C13 H20 39.92686
62 Dihedral C3 O2 C1 H15 177.98796
63 Dihedral C3 O2 C1 H16 58.78257
64 Dihedral C3 O2 C1 H17 -61.93102
65 Dihedral C3 C4 O5 H18 7.41060
66 Dihedral C3 C4 C6 H7 -178.66144
67 Dihedral C3 C4 C6 C8 5.32007
68 Dihedral C3 C13 C12 C8 22.88108
69 Dihedral C3 C13 C12 H19 -163.08535
70 Dihedral C3 C13 O14 H21 -67.11647
71 Dihedral C4 C3 C13 C12 -23.24819
72 Dihedral C4 C3 C13 O14 101.67328
73 Dihedral C4 C3 C13 H20 -147.32453
74 Dihedral C4 C6 C8 N9 172.48681
75 Dihedral C4 C6 C8 C12 -4.92475
76 Dihedral O5 C4 C3 C13 -171.38917
77 Dihedral O5 C4 C6 H7 2.83802
78 Dihedral O5 C4 C6 C8 -173.18046
79 Dihedral C6 C4 C3 C13 10.11727
80 Dihedral C6 C4 O5 H18 -174.03611
81 Dihedral C6 C8 N9 O10 -175.89076
82 Dihedral C6 C8 N9 O11 4.11992
83 Dihedral C6 C8 C12 C13 -10.59412
84 Dihedral C6 C8 C12 H19 175.38732
85 Dihedral H7 C6 C8 N9 -3.49613
86 Dihedral H7 C6 C8 C12 179.09232
87 Dihedral C8 C12 C13 O14 -102.26188
88 Dihedral C8 C12 C13 H20 146.72470
89 Dihedral N9 C8 C12 C13 172.00567
90 Dihedral N9 C8 C12 H19 -2.01289
91 Dihedral O10 N9 C8 C12 1.74181
92 Dihedral O11 N9 C8 C12 -178.24751
93 Dihedral C12 C13 O14 H21 56.20623
94 Dihedral O14 C13 C12 H19 71.77169
95 Dihedral H19 C12 C13 H20 -39.24173
96 Dihedral H20 C13 O14 H21 174.69419
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 80636
iupac = COC1=C(O)[CH]C(=C[C@H]1O)N(=O)=O anion
mformula = C7H8N1O5
InChI = InChI=1S/C7H8NO5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,5,9-10H,1H3/t5-/m1/s1
smiles = COC1=C(O)[CH]C(=C[C@H]1O)N(=O)=O
esmiles = COC1=C(O)[CH]C(=C[C@H]1O)N(=O)=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.30 eV
---- ----
--- -- ---
---- ----
--- -- ---
---- ----
--- -- ---
- - - - --
---- ----
--- -- ---
--- -- ---
6 - - - -
7 - - - -
7 - - - -
8 - - - -
7 - - - -
8 - - - -
11 - - - -
10 - - - -
- - - - --
6 - - - -
6 - - - -
6 - - - -
8 - - - -
8 - - - -
11 - - - -
6 - - - -
9 - - - -
11 - - - -
13 - - - -
12 - - - -
16 - - - -
10 - - - -
7 - - - -
---------- LUMO= -1.50 eV
HOMO= -5.73 eV ++++++++++
++++++++++
6 + + + +
+ + + + ++
+ + + + ++
++ ++ ++ +
+++ ++ +++
++++ ++++
++++ ++++
++++++++++
++++++++++
++++++++++
-32.46 eV +++ ++ +++
spin eig occ ---------------------------- restricted -37.55 2.00 restricted -32.46 2.00 restricted -32.41 2.00 restricted -31.66 2.00 restricted -30.64 2.00 restricted -26.24 2.00 restricted -24.01 2.00 restricted -22.62 2.00 restricted -21.90 2.00 restricted -20.42 2.00 restricted -19.33 2.00 restricted -18.61 2.00 restricted -18.03 2.00 restricted -17.28 2.00 restricted -16.91 2.00 restricted -16.32 2.00 restricted -15.99 2.00 restricted -15.47 2.00 restricted -14.84 2.00 restricted -14.56 2.00 restricted -14.02 2.00 restricted -13.53 2.00 restricted -13.36 2.00 restricted -13.01 2.00 restricted -12.66 2.00 restricted -12.30 2.00 restricted -11.59 2.00 restricted -11.38 2.00 restricted -10.92 2.00 restricted -10.88 2.00 restricted -10.73 2.00 restricted -10.54 2.00 restricted -10.12 2.00 restricted -9.38 2.00 restricted -7.71 2.00 restricted -5.73 2.00 restricted -1.50 0.00 restricted -0.08 0.00 restricted 0.29 0.00 restricted 0.30 0.00 restricted 0.55 0.00 restricted 0.89 0.00 restricted 0.93 0.00 restricted 1.04 0.00 restricted 1.43 0.00 restricted 1.60 0.00 restricted 1.80 0.00 restricted 1.90 0.00 restricted 2.22 0.00 restricted 2.37 0.00 restricted 2.46 0.00 restricted 2.53 0.00 restricted 2.89 0.00 restricted 3.06 0.00 restricted 3.17 0.00 restricted 3.33 0.00 restricted 3.36 0.00 restricted 3.47 0.00 restricted 3.65 0.00 restricted 3.71 0.00 restricted 3.84 0.00 restricted 3.96 0.00 restricted 4.09 0.00 restricted 4.23 0.00 restricted 4.33 0.00 restricted 4.44 0.00 restricted 4.55 0.00 restricted 4.72 0.00 restricted 4.88 0.00 restricted 5.17 0.00 restricted 5.22 0.00 restricted 5.28 0.00 restricted 5.47 0.00 restricted 5.63 0.00 restricted 6.01 0.00 restricted 6.07 0.00 restricted 6.35 0.00 restricted 6.46 0.00 restricted 6.72 0.00 restricted 6.77 0.00 restricted 6.97 0.00 restricted 7.16 0.00 restricted 7.42 0.00 restricted 7.48 0.00 restricted 7.69 0.00 restricted 7.88 0.00 restricted 7.99 0.00 restricted 8.11 0.00 restricted 8.36 0.00 restricted 8.44 0.00 restricted 8.59 0.00 restricted 8.62 0.00 restricted 8.89 0.00 restricted 8.94 0.00 restricted 9.06 0.00 restricted 9.33 0.00 restricted 9.38 0.00 restricted 9.52 0.00 restricted 9.62 0.00 restricted 9.78 0.00 restricted 9.87 0.00 restricted 10.09 0.00 restricted 10.26 0.00 restricted 10.38 0.00 restricted 10.56 0.00 restricted 10.85 0.00 restricted 11.31 0.00 restricted 11.71 0.00 restricted 11.87 0.00 restricted 11.98 0.00 restricted 12.31 0.00 restricted 12.51 0.00 restricted 12.80 0.00 restricted 12.95 0.00 restricted 13.14 0.00 restricted 13.72 0.00 restricted 14.15 0.00 restricted 14.33 0.00 restricted 14.55 0.00 restricted 14.96 0.00 restricted 15.23 0.00 restricted 15.40 0.00 restricted 15.67 0.00 restricted 15.81 0.00 restricted 15.99 0.00 restricted 16.26 0.00 restricted 16.36 0.00 restricted 16.75 0.00 restricted 16.97 0.00 restricted 17.09 0.00 restricted 17.26 0.00 restricted 17.40 0.00 restricted 17.83 0.00 restricted 17.86 0.00 restricted 18.06 0.00 restricted 18.43 0.00 restricted 18.61 0.00 restricted 18.70 0.00 restricted 19.02 0.00 restricted 19.23 0.00 restricted 19.63 0.00 restricted 19.96 0.00 restricted 19.99 0.00 restricted 20.08 0.00 restricted 20.58 0.00 restricted 20.69 0.00 restricted 21.20 0.00 restricted 21.25 0.00 restricted 21.94 0.00 restricted 22.17 0.00 restricted 22.49 0.00 restricted 22.78 0.00 restricted 23.14 0.00 restricted 23.47 0.00 restricted 23.88 0.00 restricted 24.00 0.00 restricted 24.10 0.00 restricted 24.46 0.00 restricted 24.87 0.00 restricted 25.32 0.00 restricted 25.88 0.00 restricted 26.12 0.00 restricted 26.67 0.00 restricted 26.91 0.00 restricted 27.24 0.00 restricted 27.58 0.00 restricted 28.04 0.00 restricted 28.58 0.00 restricted 28.90 0.00 restricted 29.07 0.00 restricted 29.48 0.00 restricted 29.86 0.00 restricted 29.99 0.00 restricted 30.08 0.00 restricted 30.26 0.00 restricted 30.47 0.00 restricted 30.63 0.00 restricted 30.87 0.00 restricted 31.01 0.00 restricted 31.23 0.00 restricted 31.42 0.00 restricted 31.76 0.00 restricted 31.89 0.00 restricted 32.19 0.00 restricted 32.41 0.00 restricted 32.59 0.00 restricted 32.70 0.00 restricted 32.86 0.00 restricted 32.92 0.00 restricted 33.29 0.00 restricted 33.41 0.00 restricted 33.64 0.00 restricted 33.76 0.00 restricted 34.18 0.00 restricted 34.38 0.00 restricted 34.51 0.00 restricted 34.72 0.00 restricted 34.95 0.00 restricted 35.36 0.00 restricted 35.61 0.00 restricted 36.20 0.00 restricted 36.39 0.00 restricted 36.67 0.00 restricted 36.92 0.00 restricted 37.02 0.00 restricted 37.26 0.00 restricted 37.41 0.00 restricted 37.95 0.00 restricted 38.12 0.00 restricted 38.25 0.00 restricted 38.38 0.00 restricted 38.79 0.00 restricted 39.11 0.00 restricted 39.22 0.00 restricted 39.73 0.00 restricted 40.10 0.00 restricted 40.37 0.00 restricted 40.73 0.00 restricted 40.84 0.00 restricted 41.10 0.00 restricted 41.52 0.00 restricted 41.65 0.00 restricted 42.11 0.00 restricted 42.27 0.00 restricted 42.47 0.00 restricted 42.77 0.00 restricted 42.79 0.00 restricted 43.30 0.00 restricted 43.69 0.00 restricted 44.07 0.00 restricted 44.43 0.00 restricted 45.03 0.00 restricted 45.27 0.00 restricted 45.59 0.00 restricted 45.85 0.00 restricted 46.46 0.00 restricted 47.00 0.00 restricted 47.80 0.00 restricted 48.20 0.00 restricted 48.93 0.00 restricted 49.59 0.00 restricted 50.71 0.00 restricted 51.88 0.00 restricted 52.07 0.00 restricted 52.65 0.00 restricted 52.83 0.00 restricted 53.70 0.00 restricted 54.04 0.00 restricted 55.23 0.00 restricted 55.43 0.00 restricted 55.70 0.00 restricted 56.55 0.00 restricted 57.65 0.00 restricted 58.26 0.00 restricted 59.26 0.00 restricted 59.68 0.00 restricted 60.51 0.00 restricted 61.31 0.00 restricted 62.57 0.00 restricted 63.25 0.00 restricted 63.51 0.00 restricted 64.67 0.00 restricted 65.21 0.00 restricted 66.39 0.00 restricted 67.10 0.00 restricted 67.30 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 63 Total number of negative frequencies = 0 Number of lowest frequencies = 14 (frequency threshold = 500 ) Exact dos norm = 57.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 57.00 14.00 57.00 50.00 56.86 13.86 57.00 100.00 56.24 13.24 57.00 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 = 97.614 kcal/mol ( 0.155558) vibrational contribution to enthalpy correction = 103.359 kcal/mol ( 0.164713) vibrational contribution to Entropy = 34.390 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 = 0.164716 kcal/mol ( 103.361 kcal/mol)
- model vibrational DOS enthalpy correction = 0.164716 kcal/mol ( 103.361 kcal/mol)
- vibrational DOS Entropy = 0.000055 ( 34.459 cal/mol-k)
- model vibrational DOS Entropy = 0.000055 ( 34.458 cal/mol-k)
- original gas Energy = -702.295084 (-440696.815 kcal/mol)
- original gas Enthalpy = -702.126596 (-440591.087 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -702.126593 (-440591.085 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -702.126593 (-440591.086 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000171 ( 107.208 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000171 ( 107.278 cal/mol-k,delta= 0.070)
- model DOS gas Entropy = 0.000171 ( 107.276 cal/mol-k,delta= 0.068)
- original gas Free Energy = -702.177534 (-440623.051 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -702.177564 (-440623.070 kcal/mol, delta= -0.019)
- model DOS gas Free Energy = -702.177564 (-440623.070 kcal/mol, delta= -0.019)
- original sol Free Energy = -702.265988 (-440678.557 kcal/mol)
- unadjusted DOS sol Free Energy = -702.266018 (-440678.576 kcal/mol)
- model DOS sol Free Energy = -702.266018 (-440678.576 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.164684 kcal/mol ( 103.341 kcal/mol)
- model vibrational DOS enthalpy correction = 0.164839 kcal/mol ( 103.438 kcal/mol)
- vibrational DOS Entropy = 0.000057 ( 35.825 cal/mol-k)
- model vibrational DOS Entropy = 0.000058 ( 36.139 cal/mol-k)
- original gas Energy = -702.295084 (-440696.815 kcal/mol)
- original gas Enthalpy = -702.126596 (-440591.087 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -702.126625 (-440591.106 kcal/mol, delta= -0.018)
- model DOS gas Enthalpy = -702.126470 (-440591.008 kcal/mol, delta= 0.079)
- original gas Entropy = 0.000171 ( 107.208 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000173 ( 108.643 cal/mol-k,delta= 1.435)
- model DOS gas Entropy = 0.000174 ( 108.957 cal/mol-k,delta= 1.749)
- original gas Free Energy = -702.177534 (-440623.051 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -702.178245 (-440623.498 kcal/mol, delta= -0.446)
- model DOS gas Free Energy = -702.178239 (-440623.494 kcal/mol, delta= -0.442)
- original sol Free Energy = -702.265988 (-440678.557 kcal/mol)
- unadjusted DOS sol Free Energy = -702.266699 (-440679.004 kcal/mol)
- model DOS sol Free Energy = -702.266694 (-440679.000 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.164366 kcal/mol ( 103.141 kcal/mol)
- model vibrational DOS enthalpy correction = 0.165208 kcal/mol ( 103.670 kcal/mol)
- vibrational DOS Entropy = 0.000056 ( 35.049 cal/mol-k)
- model vibrational DOS Entropy = 0.000059 ( 36.739 cal/mol-k)
- original gas Energy = -702.295084 (-440696.815 kcal/mol)
- original gas Enthalpy = -702.126596 (-440591.087 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -702.126943 (-440591.305 kcal/mol, delta= -0.218)
- model DOS gas Enthalpy = -702.126101 (-440590.777 kcal/mol, delta= 0.311)
- original gas Entropy = 0.000171 ( 107.208 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000172 ( 107.868 cal/mol-k,delta= 0.660)
- model DOS gas Entropy = 0.000175 ( 109.558 cal/mol-k,delta= 2.350)
- original gas Free Energy = -702.177534 (-440623.051 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -702.178194 (-440623.466 kcal/mol, delta= -0.415)
- model DOS gas Free Energy = -702.178155 (-440623.441 kcal/mol, delta= -0.390)
- original sol Free Energy = -702.265988 (-440678.557 kcal/mol)
- unadjusted DOS sol Free Energy = -702.266649 (-440678.972 kcal/mol)
- model DOS sol Free Energy = -702.266610 (-440678.947 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.076
2 -0.000 0.416
3 -0.000 0.989
4 0.000 0.458
5 0.000 0.859
6 0.000 0.153
7 68.420 0.360
8 91.590 0.449
9 104.130 0.016
10 131.090 0.408
11 169.440 0.475
12 198.940 0.433
13 222.150 0.369
14 239.800 0.036
15 302.050 1.512
16 339.090 3.960
17 344.450 3.580
18 361.630 2.045
19 423.460 2.589
20 454.230 0.316
21 521.370 8.949
22 537.370 1.126
23 563.980 13.133
24 580.020 0.572
25 588.580 0.541
26 634.370 1.066
27 676.960 10.703
28 725.350 12.491
29 751.650 1.677
30 780.660 7.213
31 836.480 0.636
32 846.820 41.625
33 857.670 35.895
34 971.280 0.532
35 1047.360 9.073
36 1088.170 7.730
37 1107.130 1.012
38 1159.060 20.023
39 1189.430 0.211
40 1192.460 5.994
41 1214.000 20.386
42 1252.060 6.195
43 1258.620 18.402
44 1308.980 36.498
45 1369.310 14.185
46 1415.020 24.343
47 1431.470 77.449
48 1441.830 18.898
49 1482.640 1.247
50 1498.060 2.384
51 1514.500 1.247
52 1565.900 18.239
53 1589.400 23.311
54 1647.080 84.437
55 1688.710 11.087
56 3052.670 4.241
57 3060.500 21.164
58 3110.930 9.062
59 3140.310 17.255
60 3226.020 1.600
61 3269.040 6.257
62 3818.710 10.405
63 3852.170 2.008
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DSXKHJHWSPSONS-RXMQYKEDSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
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KEYWORDs -
reaction: :reaction
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nosubmitmissingesmiles
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submitmachines: :submitmachines
useallentries
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eigenvalues: :eigenvalues
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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
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reaction: ... :reaction
reaction: ... :reaction
...
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method: ... :method
method: ... :method
...
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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.