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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79785
Use id=% instead of esmiles to print other entries.
mformula = C5F8H2O2
iupac = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F
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 = 79785
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-9855-2024-4-11-16:8:43 (download)
lumo-restricted.cube-9855-2024-4-11-16:8:43 (download)
dft-pbe-183743.cosmo.xyz-9855-2024-4-11-16:8:43 (download)
mo_orbital_nwchemarrows-2024-5-28-4-28-184553.out-782999-2024-5-27-22:38:41 (download)
image_resset: api/image_reset/79785
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 1574.200000 seconds (0 days 0 hours 26 minutes 14 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79785
iupac = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F
mformula = C5F8H2O2
inchi = InChI=1S/C5H2F8O2/c6-1(3(7,8)2(14)15)4(9,10)5(11,12)13/h1H,(H,14,15)/t1-/m1/s1
inchikey = AULQLJGBLJHXNB-PVQJCKRUSA-N
esmiles = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -1140.211295 Hartrees
enthalpy correct.= 0.094847 Hartrees
entropy = 116.928 cal/mol-K
solvation energy = -6.745 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.525 kcal/mol
Honig cavity dispersion = 8.327 kcal/mol
ASA solvent accesible surface area = 333.088 Angstrom2
ASA solvent accesible volume = 317.830 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 O1 C2 1.20525
2 Stretch C2 O3 1.34342
3 Stretch C2 C4 1.55610
4 Stretch O3 H16 0.97859
5 Stretch C4 F5 1.36651
6 Stretch C4 F6 1.38430
7 Stretch C4 C7 1.54221
8 Stretch C7 F8 1.38018
9 Stretch C7 C9 1.54458
10 Stretch C7 H17 1.10037
11 Stretch C9 F10 1.35718
12 Stretch C9 F11 1.37246
13 Stretch C9 C12 1.55986
14 Stretch C12 F13 1.35207
15 Stretch C12 F14 1.34493
16 Stretch C12 F15 1.34371
17 Bend O1 C2 O3 124.01394
18 Bend O1 C2 C4 120.38111
19 Bend O3 C2 C4 115.57181
20 Bend C2 O3 H16 109.13411
21 Bend C2 C4 F5 107.36563
22 Bend C2 C4 F6 110.38181
23 Bend C2 C4 C7 113.07538
24 Bend F5 C4 F6 106.88322
25 Bend F5 C4 C7 107.66876
26 Bend F6 C4 C7 111.16146
27 Bend C4 C7 F8 109.02967
28 Bend C4 C7 C9 113.55507
29 Bend C4 C7 H17 106.71757
30 Bend F8 C7 C9 108.57061
31 Bend F8 C7 H17 109.59295
32 Bend C9 C7 H17 109.32167
33 Bend C7 C9 F10 111.01543
34 Bend C7 C9 F11 108.65383
35 Bend C7 C9 C12 113.70838
36 Bend F10 C9 F11 108.55534
37 Bend F10 C9 C12 107.78055
38 Bend F11 C9 C12 106.94264
39 Bend C9 C12 F13 109.66992
40 Bend C9 C12 F14 110.73009
41 Bend C9 C12 F15 109.92894
42 Bend F13 C12 F14 108.71003
43 Bend F13 C12 F15 108.78458
44 Bend F14 C12 F15 108.97830
45 Dihedral O1 C2 O3 H16 178.55341
46 Dihedral O1 C2 C4 F5 71.37270
47 Dihedral O1 C2 C4 F6 -172.47221
48 Dihedral O1 C2 C4 C7 -47.24048
49 Dihedral C2 C4 C7 F8 165.37712
50 Dihedral C2 C4 C7 C9 -73.43340
51 Dihedral C2 C4 C7 H17 47.08495
52 Dihedral O3 C2 C4 F5 -106.61613
53 Dihedral O3 C2 C4 F6 9.53897
54 Dihedral O3 C2 C4 C7 134.77069
55 Dihedral C4 C2 O3 H16 -3.53976
56 Dihedral C4 C7 C9 F10 -73.52251
57 Dihedral C4 C7 C9 F11 45.78434
58 Dihedral C4 C7 C9 C12 164.74242
59 Dihedral F5 C4 C7 F8 46.93996
60 Dihedral F5 C4 C7 C9 168.12945
61 Dihedral F5 C4 C7 H17 -71.35220
62 Dihedral F6 C4 C7 F8 -69.81317
63 Dihedral F6 C4 C7 C9 51.37632
64 Dihedral F6 C4 C7 H17 171.89467
65 Dihedral C7 C9 C12 F13 -57.01152
66 Dihedral C7 C9 C12 F14 62.95711
67 Dihedral C7 C9 C12 F15 -176.57259
68 Dihedral F8 C7 C9 F10 47.92383
69 Dihedral F8 C7 C9 F11 167.23068
70 Dihedral F8 C7 C9 C12 -73.81124
71 Dihedral F10 C9 C7 H17 167.43976
72 Dihedral F10 C9 C12 F13 179.47370
73 Dihedral F10 C9 C12 F14 -60.55767
74 Dihedral F10 C9 C12 F15 59.91263
75 Dihedral F11 C9 C7 H17 -73.25339
76 Dihedral F11 C9 C12 F13 62.91977
77 Dihedral F11 C9 C12 F14 -177.11160
78 Dihedral F11 C9 C12 F15 -56.64130
79 Dihedral C12 C9 C7 H17 45.70469
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79785
iupac = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F
mformula = C5F8H2O2
InChI = InChI=1S/C5H2F8O2/c6-1(3(7,8)2(14)15)4(9,10)5(11,12)13/h1H,(H,14,15)/t1-/m1/s1
smiles = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F
esmiles = OC(=O)C([C@H](C(C(F)(F)F)(F)F)F)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 67.75 eV
--- -- ---
--- -- ---
---- ----
-- -- -- -
--- -- ---
6 - - - -
6 - - - -
--- -- ---
----------
--- -- ---
-- -- -- -
-- -- -- -
9 - - - -
7 - - - -
14 - - - -
10 - - - -
- - - - --
-- -- -- -
6 - - - -
- - - - --
--- -- ---
--- -- ---
-- -- -- -
7 - - - -
8 - - - -
6 - - - -
9 - - - -
13 - - - -
13 - - - -
11 - - - -
13 - - - -
12 - - - -
-- -- -- -
---------- LUMO= -2.71 eV
HOMO= -7.68 eV ++++++++++
++ ++ ++ +
15 + + + +
+++ ++ +++
8 + + + +
++++ ++++
++++++++++
++++++++++
++++ ++++
7 + + + +
-33.98 eV ++++++++++
spin eig occ ---------------------------- restricted -33.98 2.00 restricted -32.90 2.00 restricted -32.69 2.00 restricted -31.70 2.00 restricted -31.63 2.00 restricted -31.47 2.00 restricted -31.30 2.00 restricted -31.13 2.00 restricted -28.75 2.00 restricted -26.85 2.00 restricted -21.30 2.00 restricted -19.93 2.00 restricted -18.23 2.00 restricted -17.17 2.00 restricted -16.28 2.00 restricted -15.92 2.00 restricted -15.76 2.00 restricted -15.72 2.00 restricted -15.53 2.00 restricted -14.98 2.00 restricted -14.83 2.00 restricted -14.46 2.00 restricted -14.09 2.00 restricted -13.26 2.00 restricted -12.29 2.00 restricted -12.18 2.00 restricted -12.10 2.00 restricted -11.99 2.00 restricted -11.91 2.00 restricted -11.61 2.00 restricted -11.41 2.00 restricted -11.37 2.00 restricted -11.18 2.00 restricted -11.03 2.00 restricted -10.92 2.00 restricted -10.83 2.00 restricted -10.61 2.00 restricted -10.56 2.00 restricted -10.41 2.00 restricted -10.30 2.00 restricted -10.07 2.00 restricted -9.41 2.00 restricted -8.91 2.00 restricted -8.82 2.00 restricted -7.68 2.00 restricted -2.71 0.00 restricted -1.13 0.00 restricted -0.82 0.00 restricted -0.14 0.00 restricted 0.06 0.00 restricted 0.36 0.00 restricted 0.54 0.00 restricted 0.80 0.00 restricted 1.00 0.00 restricted 1.16 0.00 restricted 1.40 0.00 restricted 1.46 0.00 restricted 1.67 0.00 restricted 1.92 0.00 restricted 2.10 0.00 restricted 2.22 0.00 restricted 2.25 0.00 restricted 2.42 0.00 restricted 2.58 0.00 restricted 2.75 0.00 restricted 2.77 0.00 restricted 2.89 0.00 restricted 3.01 0.00 restricted 3.28 0.00 restricted 3.35 0.00 restricted 3.62 0.00 restricted 3.68 0.00 restricted 3.78 0.00 restricted 4.01 0.00 restricted 4.08 0.00 restricted 4.52 0.00 restricted 4.71 0.00 restricted 4.77 0.00 restricted 5.00 0.00 restricted 5.30 0.00 restricted 5.53 0.00 restricted 5.67 0.00 restricted 5.76 0.00 restricted 5.93 0.00 restricted 6.18 0.00 restricted 6.43 0.00 restricted 6.60 0.00 restricted 6.74 0.00 restricted 6.83 0.00 restricted 6.93 0.00 restricted 7.26 0.00 restricted 7.43 0.00 restricted 7.59 0.00 restricted 7.74 0.00 restricted 7.94 0.00 restricted 8.06 0.00 restricted 8.08 0.00 restricted 8.39 0.00 restricted 8.51 0.00 restricted 8.69 0.00 restricted 8.74 0.00 restricted 8.78 0.00 restricted 9.04 0.00 restricted 9.16 0.00 restricted 9.23 0.00 restricted 9.30 0.00 restricted 9.44 0.00 restricted 9.84 0.00 restricted 9.98 0.00 restricted 10.25 0.00 restricted 10.47 0.00 restricted 10.55 0.00 restricted 10.70 0.00 restricted 10.88 0.00 restricted 11.03 0.00 restricted 11.13 0.00 restricted 11.20 0.00 restricted 11.36 0.00 restricted 11.59 0.00 restricted 11.97 0.00 restricted 12.16 0.00 restricted 12.74 0.00 restricted 13.25 0.00 restricted 13.36 0.00 restricted 14.01 0.00 restricted 14.22 0.00 restricted 14.42 0.00 restricted 14.98 0.00 restricted 15.25 0.00 restricted 15.47 0.00 restricted 15.60 0.00 restricted 15.76 0.00 restricted 16.34 0.00 restricted 16.51 0.00 restricted 16.59 0.00 restricted 16.95 0.00 restricted 17.31 0.00 restricted 17.36 0.00 restricted 17.63 0.00 restricted 17.92 0.00 restricted 18.25 0.00 restricted 18.61 0.00 restricted 19.36 0.00 restricted 19.76 0.00 restricted 20.22 0.00 restricted 20.89 0.00 restricted 21.35 0.00 restricted 22.06 0.00 restricted 22.80 0.00 restricted 23.83 0.00 restricted 24.50 0.00 restricted 25.16 0.00 restricted 25.48 0.00 restricted 25.81 0.00 restricted 26.39 0.00 restricted 26.77 0.00 restricted 27.18 0.00 restricted 27.42 0.00 restricted 27.95 0.00 restricted 28.11 0.00 restricted 28.65 0.00 restricted 28.80 0.00 restricted 28.93 0.00 restricted 29.48 0.00 restricted 29.65 0.00 restricted 30.30 0.00 restricted 30.87 0.00 restricted 31.49 0.00 restricted 31.64 0.00 restricted 32.52 0.00 restricted 32.68 0.00 restricted 33.03 0.00 restricted 33.56 0.00 restricted 33.76 0.00 restricted 33.94 0.00 restricted 34.05 0.00 restricted 34.18 0.00 restricted 34.46 0.00 restricted 34.53 0.00 restricted 34.79 0.00 restricted 34.94 0.00 restricted 35.26 0.00 restricted 35.60 0.00 restricted 35.66 0.00 restricted 35.93 0.00 restricted 35.99 0.00 restricted 36.24 0.00 restricted 36.33 0.00 restricted 36.33 0.00 restricted 36.61 0.00 restricted 36.79 0.00 restricted 36.94 0.00 restricted 37.16 0.00 restricted 37.28 0.00 restricted 37.35 0.00 restricted 37.64 0.00 restricted 37.78 0.00 restricted 38.03 0.00 restricted 38.22 0.00 restricted 38.38 0.00 restricted 38.75 0.00 restricted 39.17 0.00 restricted 39.19 0.00 restricted 39.76 0.00 restricted 39.86 0.00 restricted 40.03 0.00 restricted 40.16 0.00 restricted 40.76 0.00 restricted 40.94 0.00 restricted 41.23 0.00 restricted 41.42 0.00 restricted 41.72 0.00 restricted 42.43 0.00 restricted 42.77 0.00 restricted 43.23 0.00 restricted 43.55 0.00 restricted 44.07 0.00 restricted 44.26 0.00 restricted 45.09 0.00 restricted 45.49 0.00 restricted 46.71 0.00 restricted 47.02 0.00 restricted 47.97 0.00 restricted 48.38 0.00 restricted 51.12 0.00 restricted 51.67 0.00 restricted 51.96 0.00 restricted 52.52 0.00 restricted 53.04 0.00 restricted 53.31 0.00 restricted 53.66 0.00 restricted 53.78 0.00 restricted 53.90 0.00 restricted 54.82 0.00 restricted 54.96 0.00 restricted 55.12 0.00 restricted 55.65 0.00 restricted 56.12 0.00 restricted 56.32 0.00 restricted 57.06 0.00 restricted 57.78 0.00 restricted 58.29 0.00 restricted 58.66 0.00 restricted 59.24 0.00 restricted 59.84 0.00 restricted 60.23 0.00 restricted 60.96 0.00 restricted 62.40 0.00 restricted 62.94 0.00 restricted 63.23 0.00 restricted 64.32 0.00 restricted 64.84 0.00 restricted 65.72 0.00 restricted 66.44 0.00 restricted 66.76 0.00 restricted 66.85 0.00 restricted 67.75 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 51 Total number of negative frequencies = 1 - w_negative = -31.2 cm-1 Number of lowest frequencies = 17 (frequency threshold = 500 ) Exact dos norm = 45.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 44.00 17.00 45.00 50.00 43.52 16.52 45.00 100.00 42.79 15.79 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 = 50.473 kcal/mol ( 0.080433) vibrational contribution to enthalpy correction = 57.149 kcal/mol ( 0.091072) vibrational contribution to Entropy = 42.640 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 = 0.091076 kcal/mol ( 57.151 kcal/mol)
- model vibrational DOS enthalpy correction = 0.092151 kcal/mol ( 57.826 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.806 cal/mol-k)
- model vibrational DOS Entropy = 0.000072 ( 45.051 cal/mol-k)
- original gas Energy = -1140.211295 (-715493.385 kcal/mol)
- original gas Enthalpy = -1140.116448 (-715433.867 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1140.116445 (-715433.865 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -1140.115370 (-715433.190 kcal/mol, delta= 0.677)
- original gas Entropy = 0.000186 ( 116.928 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.094 cal/mol-k,delta= 0.166)
- model DOS gas Entropy = 0.000190 ( 119.339 cal/mol-k,delta= 2.411)
- original gas Free Energy = -1140.172005 (-715468.729 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1140.172080 (-715468.777 kcal/mol, delta= -0.047)
- model DOS gas Free Energy = -1140.172071 (-715468.771 kcal/mol, delta= -0.042)
- original sol Free Energy = -1140.182753 (-715475.474 kcal/mol)
- unadjusted DOS sol Free Energy = -1140.182828 (-715475.521 kcal/mol)
- model DOS sol Free Energy = -1140.182819 (-715475.516 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.090771 kcal/mol ( 56.960 kcal/mol)
- model vibrational DOS enthalpy correction = 0.092375 kcal/mol ( 57.966 kcal/mol)
- vibrational DOS Entropy = 0.000068 ( 42.980 cal/mol-k)
- model vibrational DOS Entropy = 0.000074 ( 46.398 cal/mol-k)
- original gas Energy = -1140.211295 (-715493.385 kcal/mol)
- original gas Enthalpy = -1140.116448 (-715433.867 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1140.116749 (-715434.056 kcal/mol, delta= -0.189)
- model DOS gas Enthalpy = -1140.115145 (-715433.049 kcal/mol, delta= 0.818)
- original gas Entropy = 0.000186 ( 116.928 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000187 ( 117.268 cal/mol-k,delta= 0.340)
- model DOS gas Entropy = 0.000192 ( 120.686 cal/mol-k,delta= 3.758)
- original gas Free Energy = -1140.172005 (-715468.729 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1140.172467 (-715469.019 kcal/mol, delta= -0.290)
- model DOS gas Free Energy = -1140.172487 (-715469.032 kcal/mol, delta= -0.303)
- original sol Free Energy = -1140.182753 (-715475.474 kcal/mol)
- unadjusted DOS sol Free Energy = -1140.183215 (-715475.764 kcal/mol)
- model DOS sol Free Energy = -1140.183235 (-715475.776 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.090350 kcal/mol ( 56.696 kcal/mol)
- model vibrational DOS enthalpy correction = 0.092784 kcal/mol ( 58.223 kcal/mol)
- vibrational DOS Entropy = 0.000064 ( 40.316 cal/mol-k)
- model vibrational DOS Entropy = 0.000072 ( 45.238 cal/mol-k)
- original gas Energy = -1140.211295 (-715493.385 kcal/mol)
- original gas Enthalpy = -1140.116448 (-715433.867 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1140.117170 (-715434.320 kcal/mol, delta= -0.453)
- model DOS gas Enthalpy = -1140.114737 (-715432.793 kcal/mol, delta= 1.074)
- original gas Entropy = 0.000186 ( 116.928 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000183 ( 114.604 cal/mol-k,delta= -2.324)
- model DOS gas Entropy = 0.000190 ( 119.526 cal/mol-k,delta= 2.598)
- original gas Free Energy = -1140.172005 (-715468.729 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1140.171622 (-715468.489 kcal/mol, delta= 0.240)
- model DOS gas Free Energy = -1140.171528 (-715468.430 kcal/mol, delta= 0.299)
- original sol Free Energy = -1140.182753 (-715475.474 kcal/mol)
- unadjusted DOS sol Free Energy = -1140.182370 (-715475.234 kcal/mol)
- model DOS sol Free Energy = -1140.182276 (-715475.174 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -31.230 0.021
2 -0.000 0.180
3 -0.000 0.224
4 -0.000 0.065
5 -0.000 0.030
6 0.000 0.073
7 0.000 0.029
8 41.040 0.379
9 55.080 0.229
10 59.120 0.913
11 108.950 0.308
12 136.840 0.822
13 188.530 1.261
14 206.800 1.453
15 233.090 0.787
16 251.890 0.917
17 277.120 0.302
18 280.270 0.382
19 296.240 1.388
20 335.460 1.704
21 343.850 0.585
22 374.760 0.027
23 443.610 2.413
24 458.620 0.621
25 507.620 1.085
26 536.280 3.223
27 559.770 0.226
28 587.450 20.809
29 600.900 0.478
30 678.320 8.598
31 701.500 6.611
32 736.850 0.489
33 789.970 12.718
34 808.910 10.045
35 968.540 15.885
36 999.110 6.873
37 1078.460 38.173
38 1086.530 8.748
39 1100.570 22.676
40 1137.820 21.546
41 1147.820 53.820
42 1156.720 39.984
43 1180.460 13.115
44 1195.740 40.601
45 1262.190 23.125
46 1310.430 15.610
47 1330.920 52.168
48 1334.190 2.111
49 1798.220 50.955
50 3014.250 0.024
51 3622.160 25.190
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = AULQLJGBLJHXNB-PVQJCKRUSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
All requests to Arrows were successful.
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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