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The id(s) for emsiles = COc1c[c]c(cc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 58831
Use id=% instead of esmiles to print other entries.
mformula = C7H7O3
iupac = 4-methoxybenzene-1,3-diol anion
PubChem = 3083936
PubChem LCSS = 3083936
cas = 6100-60-3
synonyms = 4-methoxybenzene-1,3-diol; 6100-60-3; 4-METHOXYRESORCINOL; 1,3-Benzenediol, 4-methoxy-; 3-hydroxy-4-methoxy phenol; 4-Methoxy-1,3-benzenediol; methoxyresorcinol; 4-methoxyresorcine; 2,4-dihydroxyanisole; SCHEMBL68212; 4-methoxy-benzene-1,3-diol; 1,3-Benzenediol,4-methoxy-; CTK5B2555; DTXSID20209871; ALBB-013787; BCP30064; KS-00000O6J; ZINC2558109; AKOS005173957; DS-6452; MCULE-4113378418; AK114475; AM804128; 4-Methoxybenzene-1,3-diol 6100-60-3; AB0071822; DB-072882; BB 0262825; CS-0031177; FT-0671371; L-1098; 4-Methoxybenzene-1,3-diol;1,3-Benzenediol, 4-methoxy-
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 = 58831
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-696582-2020-12-14-20:37:3 (download)
lumo-restricted.cube-696582-2020-12-14-20:37:3 (download)
cosmo.xyz-696582-2020-12-14-20:37:3 (download)
mo_orbital_nwchemarrows.out-627945-2022-1-31-2:37:3 (download)
image_resset: api/image_reset/58831
Calculation performed by Eric Bylaska - arrow3.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 37074.400000 seconds (0 days 10 hours 17 minutes 54 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 58831
iupac = 4-methoxybenzene-1,3-diol anion
mformula = C7H7O3
inchi = InChI=1S/C7H7O3/c1-10-7-3-2-5(8)4-6(7)9/h3-4,8-9H,1H3
inchikey = DAVKWZJOVYIJBI-UHFFFAOYSA-N
esmiles = COc1c[c]c(cc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -496.751783 Hartrees
enthalpy correct.= 0.136679 Hartrees
entropy = 93.915 cal/mol-K
solvation energy = -70.846 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.414 kcal/mol
Honig cavity dispersion = 7.768 kcal/mol
ASA solvent accesible surface area = 310.702 Angstrom2
ASA solvent accesible volume = 290.726 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 O2 1.41651
2 Stretch C1 H11 1.09162
3 Stretch C1 H12 1.09582
4 Stretch C1 H13 1.09388
5 Stretch O2 C3 1.40258
6 Stretch C3 C4 1.40425
7 Stretch C3 C8 1.38825
8 Stretch C4 C5 1.39807
9 Stretch C4 H14 1.09003
10 Stretch C5 C6 1.39459
11 Stretch C6 C7 1.39393
12 Stretch C6 O10 1.39647
13 Stretch C7 C8 1.39436
14 Stretch C7 H15 1.08889
15 Stretch C8 O9 1.39535
16 Stretch O9 H16 0.96111
17 Stretch O10 H17 0.97073
18 Bend O2 C1 H11 107.06464
19 Bend O2 C1 H12 111.09093
20 Bend O2 C1 H13 111.52528
21 Bend H11 C1 H12 109.10675
22 Bend H11 C1 H13 109.08931
23 Bend H12 C1 H13 108.90711
24 Bend C1 O2 C3 113.69111
25 Bend O2 C3 C4 120.41450
26 Bend O2 C3 C8 120.47138
27 Bend C4 C3 C8 119.08055
28 Bend C3 C4 C5 124.39119
29 Bend C3 C4 H14 114.95616
30 Bend C5 C4 H14 120.65023
31 Bend C4 C5 C6 113.29478
32 Bend C5 C6 C7 125.12398
33 Bend C5 C6 O10 118.17937
34 Bend C7 C6 O10 116.69664
35 Bend C6 C7 C8 118.80516
36 Bend C6 C7 H15 121.38226
37 Bend C8 C7 H15 119.81231
38 Bend C3 C8 C7 119.30314
39 Bend C3 C8 O9 119.35957
40 Bend C7 C8 O9 121.33729
41 Bend C8 O9 H16 106.70123
42 Bend C6 O10 H17 101.00294
43 Dihedral C1 O2 C3 C4 -103.66618
44 Dihedral C1 O2 C3 C8 78.46053
45 Dihedral O2 C3 C4 C5 -178.10786
46 Dihedral O2 C3 C4 H14 1.32782
47 Dihedral O2 C3 C8 C7 178.22105
48 Dihedral O2 C3 C8 O9 -1.79946
49 Dihedral C3 O2 C1 H11 178.26082
50 Dihedral C3 O2 C1 H12 59.22344
51 Dihedral C3 O2 C1 H13 -62.47583
52 Dihedral C3 C4 C5 C6 -0.10536
53 Dihedral C3 C8 C7 C6 -0.12554
54 Dihedral C3 C8 C7 H15 -179.94003
55 Dihedral C3 C8 O9 H16 179.20638
56 Dihedral C4 C3 C8 C7 0.31963
57 Dihedral C4 C3 C8 O9 -179.70088
58 Dihedral C4 C5 C6 C7 0.31934
59 Dihedral C4 C5 C6 O10 -179.63824
60 Dihedral C5 C4 C3 C8 -0.20522
61 Dihedral C5 C6 C7 C8 -0.21453
62 Dihedral C5 C6 C7 H15 179.59693
63 Dihedral C5 C6 O10 H17 -0.09507
64 Dihedral C6 C5 C4 H14 -179.51065
65 Dihedral C6 C7 C8 O9 179.89539
66 Dihedral C7 C6 O10 H17 179.94376
67 Dihedral C7 C8 O9 H16 -0.81456
68 Dihedral C8 C3 C4 H14 179.23046
69 Dihedral C8 C7 C6 O10 179.74362
70 Dihedral O9 C8 C7 H15 0.08090
71 Dihedral O10 C6 C7 H15 -0.44492
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 58831
iupac = 4-methoxybenzene-1,3-diol anion
mformula = C7H7O3
InChI = InChI=1S/C7H7O3/c1-10-7-3-2-5(8)4-6(7)9/h3-4,8-9H,1H3
smiles = COc1c[c]c(cc1O)O
esmiles = COc1c[c]c(cc1O)O theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.77 eV
---- ----
---- ----
----------
----------
----------
--- -- ---
---- ----
--- -- ---
--- -- ---
--- -- ---
---- ----
- - - - --
7 - - - -
- - - - --
6 - - - -
7 - - - -
7 - - - -
7 - - - -
- - - - --
- - - - --
- - - - --
-- -- -- -
7 - - - -
6 - - - -
10 - - - -
10 - - - -
- - - - --
- - - - --
12 - - - -
8 - - - -
13 - - - -
13 - - - -
10 - - - - LUMO= -0.26 eV
HOMO= -5.56 eV ++++ ++++
++++ ++++
+++ ++ +++
6 + + + +
++ ++ ++ +
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
-29.10 eV +++ ++ +++
spin eig occ ---------------------------- restricted -29.10 2.00 restricted -28.58 2.00 restricted -28.53 2.00 restricted -22.87 2.00 restricted -20.28 2.00 restricted -19.75 2.00 restricted -18.61 2.00 restricted -16.87 2.00 restricted -16.10 2.00 restricted -15.04 2.00 restricted -14.07 2.00 restricted -13.33 2.00 restricted -12.84 2.00 restricted -12.77 2.00 restricted -12.13 2.00 restricted -11.69 2.00 restricted -11.41 2.00 restricted -11.25 2.00 restricted -10.61 2.00 restricted -10.56 2.00 restricted -9.86 2.00 restricted -9.38 2.00 restricted -8.50 2.00 restricted -7.96 2.00 restricted -6.55 2.00 restricted -5.78 2.00 restricted -5.56 2.00 restricted -0.26 0.00 restricted -0.24 0.00 restricted 0.13 0.00 restricted 0.24 0.00 restricted 0.39 0.00 restricted 0.55 0.00 restricted 0.78 0.00 restricted 0.97 0.00 restricted 1.10 0.00 restricted 1.46 0.00 restricted 1.61 0.00 restricted 1.82 0.00 restricted 2.11 0.00 restricted 2.31 0.00 restricted 2.36 0.00 restricted 2.71 0.00 restricted 2.78 0.00 restricted 2.93 0.00 restricted 3.07 0.00 restricted 3.26 0.00 restricted 3.41 0.00 restricted 3.47 0.00 restricted 3.51 0.00 restricted 3.70 0.00 restricted 3.85 0.00 restricted 3.95 0.00 restricted 4.09 0.00 restricted 4.13 0.00 restricted 4.34 0.00 restricted 4.37 0.00 restricted 4.64 0.00 restricted 4.75 0.00 restricted 5.08 0.00 restricted 5.24 0.00 restricted 5.31 0.00 restricted 5.47 0.00 restricted 5.59 0.00 restricted 5.82 0.00 restricted 6.07 0.00 restricted 6.24 0.00 restricted 6.60 0.00 restricted 6.82 0.00 restricted 6.99 0.00 restricted 7.36 0.00 restricted 7.48 0.00 restricted 7.62 0.00 restricted 7.84 0.00 restricted 8.00 0.00 restricted 8.13 0.00 restricted 8.28 0.00 restricted 8.41 0.00 restricted 8.53 0.00 restricted 8.81 0.00 restricted 9.06 0.00 restricted 9.18 0.00 restricted 9.41 0.00 restricted 9.90 0.00 restricted 10.05 0.00 restricted 10.27 0.00 restricted 10.52 0.00 restricted 11.19 0.00 restricted 11.55 0.00 restricted 11.81 0.00 restricted 12.05 0.00 restricted 12.38 0.00 restricted 12.74 0.00 restricted 13.48 0.00 restricted 13.61 0.00 restricted 13.81 0.00 restricted 14.13 0.00 restricted 14.38 0.00 restricted 14.58 0.00 restricted 14.82 0.00 restricted 14.94 0.00 restricted 15.22 0.00 restricted 15.36 0.00 restricted 15.48 0.00 restricted 15.65 0.00 restricted 15.82 0.00 restricted 15.90 0.00 restricted 16.03 0.00 restricted 16.53 0.00 restricted 16.56 0.00 restricted 16.67 0.00 restricted 16.88 0.00 restricted 17.18 0.00 restricted 17.60 0.00 restricted 17.93 0.00 restricted 17.99 0.00 restricted 18.16 0.00 restricted 18.50 0.00 restricted 18.99 0.00 restricted 19.37 0.00 restricted 19.98 0.00 restricted 20.13 0.00 restricted 20.42 0.00 restricted 20.91 0.00 restricted 21.08 0.00 restricted 21.21 0.00 restricted 21.53 0.00 restricted 21.86 0.00 restricted 22.54 0.00 restricted 22.83 0.00 restricted 23.41 0.00 restricted 23.69 0.00 restricted 24.47 0.00 restricted 24.49 0.00 restricted 24.76 0.00 restricted 25.48 0.00 restricted 25.74 0.00 restricted 26.30 0.00 restricted 26.45 0.00 restricted 27.23 0.00 restricted 27.60 0.00 restricted 28.40 0.00 restricted 28.53 0.00 restricted 28.89 0.00 restricted 29.10 0.00 restricted 29.43 0.00 restricted 29.54 0.00 restricted 29.67 0.00 restricted 30.29 0.00 restricted 30.40 0.00 restricted 30.53 0.00 restricted 31.05 0.00 restricted 31.21 0.00 restricted 31.49 0.00 restricted 31.79 0.00 restricted 32.28 0.00 restricted 32.34 0.00 restricted 32.55 0.00 restricted 33.03 0.00 restricted 33.23 0.00 restricted 33.42 0.00 restricted 34.04 0.00 restricted 34.39 0.00 restricted 34.57 0.00 restricted 34.91 0.00 restricted 34.99 0.00 restricted 35.29 0.00 restricted 35.62 0.00 restricted 35.86 0.00 restricted 36.46 0.00 restricted 36.66 0.00 restricted 37.09 0.00 restricted 37.19 0.00 restricted 37.45 0.00 restricted 37.90 0.00 restricted 38.30 0.00 restricted 38.83 0.00 restricted 39.10 0.00 restricted 39.42 0.00 restricted 39.57 0.00 restricted 39.84 0.00 restricted 40.72 0.00 restricted 40.79 0.00 restricted 40.86 0.00 restricted 41.15 0.00 restricted 41.89 0.00 restricted 42.38 0.00 restricted 42.46 0.00 restricted 42.95 0.00 restricted 43.37 0.00 restricted 44.64 0.00 restricted 45.85 0.00 restricted 46.18 0.00 restricted 46.56 0.00 restricted 49.31 0.00 restricted 49.44 0.00 restricted 49.92 0.00 restricted 51.16 0.00 restricted 51.88 0.00 restricted 52.26 0.00 restricted 53.15 0.00 restricted 54.32 0.00 restricted 55.21 0.00 restricted 55.82 0.00 restricted 56.67 0.00 restricted 58.59 0.00 restricted 60.67 0.00 restricted 62.18 0.00 restricted 63.78 0.00 restricted 64.54 0.00 restricted 65.20 0.00 restricted 66.03 0.00 restricted 67.77 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 51 Total number of negative frequencies = 0 Number of lowest frequencies = 11 (frequency threshold = 500 ) Exact dos norm = 45.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 45.00 11.00 45.00 50.00 44.91 10.91 45.00 100.00 44.57 10.57 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 = 79.294 kcal/mol ( 0.126363) vibrational contribution to enthalpy correction = 83.398 kcal/mol ( 0.132904) vibrational contribution to Entropy = 23.762 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 = 0.132906 kcal/mol ( 83.400 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132908 kcal/mol ( 83.401 kcal/mol)
- vibrational DOS Entropy = 0.000038 ( 23.805 cal/mol-k)
- model vibrational DOS Entropy = 0.000038 ( 23.809 cal/mol-k)
- original gas Energy = -496.751783 (-311716.447 kcal/mol)
- original gas Enthalpy = -496.615104 (-311630.680 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -496.615101 (-311630.679 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -496.615099 (-311630.677 kcal/mol, delta= 0.003)
- original gas Entropy = 0.000150 ( 93.915 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000150 ( 93.958 cal/mol-k,delta= 0.043)
- model DOS gas Entropy = 0.000150 ( 93.962 cal/mol-k,delta= 0.047)
- original gas Free Energy = -496.659726 (-311658.681 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -496.659744 (-311658.692 kcal/mol, delta= -0.011)
- model DOS gas Free Energy = -496.659743 (-311658.692 kcal/mol, delta= -0.011)
- original sol Free Energy = -496.772627 (-311729.527 kcal/mol)
- unadjusted DOS sol Free Energy = -496.772645 (-311729.539 kcal/mol)
- model DOS sol Free Energy = -496.772644 (-311729.538 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.132898 kcal/mol ( 83.395 kcal/mol)
- model vibrational DOS enthalpy correction = 0.132994 kcal/mol ( 83.455 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.658 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 24.821 cal/mol-k)
- original gas Energy = -496.751783 (-311716.447 kcal/mol)
- original gas Enthalpy = -496.615104 (-311630.680 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -496.615109 (-311630.683 kcal/mol, delta= -0.003)
- model DOS gas Enthalpy = -496.615014 (-311630.624 kcal/mol, delta= 0.056)
- original gas Entropy = 0.000150 ( 93.915 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.811 cal/mol-k,delta= 0.896)
- model DOS gas Entropy = 0.000151 ( 94.975 cal/mol-k,delta= 1.060)
- original gas Free Energy = -496.659726 (-311658.681 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -496.660157 (-311658.951 kcal/mol, delta= -0.271)
- model DOS gas Free Energy = -496.660139 (-311658.940 kcal/mol, delta= -0.259)
- original sol Free Energy = -496.772627 (-311729.527 kcal/mol)
- unadjusted DOS sol Free Energy = -496.773058 (-311729.798 kcal/mol)
- model DOS sol Free Energy = -496.773040 (-311729.787 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.132765 kcal/mol ( 83.311 kcal/mol)
- model vibrational DOS enthalpy correction = 0.133256 kcal/mol ( 83.619 kcal/mol)
- vibrational DOS Entropy = 0.000039 ( 24.537 cal/mol-k)
- model vibrational DOS Entropy = 0.000040 ( 25.378 cal/mol-k)
- original gas Energy = -496.751783 (-311716.447 kcal/mol)
- original gas Enthalpy = -496.615104 (-311630.680 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -496.615242 (-311630.767 kcal/mol, delta= -0.087)
- model DOS gas Enthalpy = -496.614751 (-311630.459 kcal/mol, delta= 0.221)
- original gas Entropy = 0.000150 ( 93.915 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000151 ( 94.690 cal/mol-k,delta= 0.775)
- model DOS gas Entropy = 0.000152 ( 95.531 cal/mol-k,delta= 1.616)
- original gas Free Energy = -496.659726 (-311658.681 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -496.660233 (-311658.999 kcal/mol, delta= -0.318)
- model DOS gas Free Energy = -496.660141 (-311658.941 kcal/mol, delta= -0.261)
- original sol Free Energy = -496.772627 (-311729.527 kcal/mol)
- unadjusted DOS sol Free Energy = -496.773134 (-311729.845 kcal/mol)
- model DOS sol Free Energy = -496.773042 (-311729.788 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.070
2 -0.000 1.356
3 0.000 2.399
4 0.000 0.306
5 0.000 1.455
6 0.000 1.111
7 74.150 0.461
8 107.230 1.163
9 181.990 0.169
10 225.130 1.356
11 228.640 0.169
12 279.330 20.858
13 309.070 2.488
14 339.350 1.552
15 406.000 1.572
16 447.570 6.321
17 490.950 2.744
18 527.150 0.194
19 556.300 10.428
20 584.480 2.604
21 664.100 4.552
22 712.050 9.526
23 731.840 4.444
24 753.310 6.183
25 803.670 7.515
26 903.690 1.358
27 945.060 11.458
28 1038.120 24.776
29 1109.340 29.853
30 1149.320 23.864
31 1171.440 1.495
32 1176.210 1.353
33 1201.380 60.779
34 1225.710 37.718
35 1245.420 7.857
36 1287.830 9.905
37 1355.230 16.011
38 1404.420 15.503
39 1462.740 24.616
40 1476.990 23.054
41 1485.370 1.607
42 1510.460 1.690
43 1583.190 13.694
44 1632.000 3.019
45 2985.460 25.336
46 3028.880 17.719
47 3061.690 11.728
48 3064.760 25.789
49 3087.900 17.188
50 3659.120 9.105
51 3819.240 2.527
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = DAVKWZJOVYIJBI-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17266 225.505 221.924 220.148 -136.750 83.398 AB + C --> AC + B "COc1ccc(cc1O)O + [SH] mult{2} --> COc1c[c]c(cc1O)O ^{-1} + S ^{1} mult{2}"
6282 -3.644 -4.377 -5.916 35.005 29.089 AB + C --> AC + B "COc1ccc(cc1O)O + hydroxide ^{-1} --> COc1c[c]c(cc1O)O ^{-1} + 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
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fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
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table:
request_table:
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