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 = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79612
Use id=% instead of esmiles to print other entries.
mformula = C5F11H1
iupac = 1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
PubChem = 9816874
PubChem LCSS = 9816874
cas = 375-61-1
kegg = D92774
synonyms = 1H-Perfluoropentane; 375-61-1; 1H-Undecafluoropentane; 1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane; SCHEMBL37369; DTXSID50895160; MFCD08458172; AKOS025310387; NS00110683; U0076; D92774; A823758
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 = 79612
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-668971-2024-4-9-11:37:1 (download)
lumo-restricted.cube-668971-2024-4-9-11:37:1 (download)
dft-b3lyp-183439.cosmo.xyz-668971-2024-4-9-11:37:1 (download)
mo_orbital_nwchemarrows-2024-4-20-22-40-183971.out-830788-2024-4-20-16:37:1 (download)
image_resset: api/image_reset/79612
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 1553.000000 seconds (0 days 0 hours 25 minutes 53 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79612
iupac = 1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
mformula = C5F11H1
inchi = InChI=1S/C5HF11/c6-1(7)2(8,9)3(10,11)4(12,13)5(14,15)16/h1H
inchikey = WXFBZGUXZMEPIR-UHFFFAOYSA-N
esmiles = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F 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 = -1289.819267 Hartrees
enthalpy correct.= 0.089019 Hartrees
entropy = 122.516 cal/mol-K
solvation energy = -0.723 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.487 kcal/mol
Honig cavity dispersion = 8.137 kcal/mol
ASA solvent accesible surface area = 325.483 Angstrom2
ASA solvent accesible volume = 309.484 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 F1 C2 1.35166
2 Stretch C2 F3 1.35167
3 Stretch C2 C4 1.54353
4 Stretch C2 H17 1.09075
5 Stretch C4 F5 1.35330
6 Stretch C4 F6 1.35659
7 Stretch C4 C7 1.56236
8 Stretch C7 F8 1.35068
9 Stretch C7 F9 1.34923
10 Stretch C7 C10 1.56597
11 Stretch C10 F11 1.35009
12 Stretch C10 F12 1.34683
13 Stretch C10 C13 1.55829
14 Stretch C13 F14 1.33384
15 Stretch C13 F15 1.33530
16 Stretch C13 F16 1.33278
17 Bend F1 C2 F3 108.92675
18 Bend F1 C2 C4 110.71300
19 Bend F1 C2 H17 109.20880
20 Bend F3 C2 C4 110.35624
21 Bend F3 C2 H17 109.46061
22 Bend C4 C2 H17 108.15377
23 Bend C2 C4 F5 107.71530
24 Bend C2 C4 F6 106.06294
25 Bend C2 C4 C7 120.31966
26 Bend F5 C4 F6 107.96844
27 Bend F5 C4 C7 108.59338
28 Bend F6 C4 C7 105.61313
29 Bend C4 C7 F8 106.32033
30 Bend C4 C7 F9 107.57487
31 Bend C4 C7 C10 120.75812
32 Bend F8 C7 F9 108.44206
33 Bend F8 C7 C10 107.50313
34 Bend F9 C7 C10 105.79234
35 Bend C7 C10 F11 105.68021
36 Bend C7 C10 F12 108.81614
37 Bend C7 C10 C13 118.69239
38 Bend F11 C10 F12 108.63712
39 Bend F11 C10 C13 106.65910
40 Bend F12 C10 C13 107.99036
41 Bend C10 C13 F14 110.90463
42 Bend C10 C13 F15 108.33493
43 Bend C10 C13 F16 111.13710
44 Bend F14 C13 F15 108.78775
45 Bend F14 C13 F16 109.14383
46 Bend F15 C13 F16 108.46694
47 Dihedral F1 C2 C4 F5 56.10371
48 Dihedral F1 C2 C4 F6 171.50679
49 Dihedral F1 C2 C4 C7 -68.96572
50 Dihedral C2 C4 C7 F8 -178.67485
51 Dihedral C2 C4 C7 F9 -62.66606
52 Dihedral C2 C4 C7 C10 58.71355
53 Dihedral F3 C2 C4 F5 176.77876
54 Dihedral F3 C2 C4 F6 -67.81816
55 Dihedral F3 C2 C4 C7 51.70932
56 Dihedral C4 C7 C10 F11 179.36355
57 Dihedral C4 C7 C10 F12 -64.12880
58 Dihedral C4 C7 C10 C13 59.82062
59 Dihedral F5 C4 C2 H17 -63.51049
60 Dihedral F5 C4 C7 F8 56.66902
61 Dihedral F5 C4 C7 F9 172.67781
62 Dihedral F5 C4 C7 C10 -65.94258
63 Dihedral F6 C4 C2 H17 51.89259
64 Dihedral F6 C4 C7 F8 -58.92310
65 Dihedral F6 C4 C7 F9 57.08569
66 Dihedral F6 C4 C7 C10 178.46530
67 Dihedral C7 C4 C2 H17 171.42008
68 Dihedral C7 C10 C13 F14 52.47792
69 Dihedral C7 C10 C13 F15 171.80356
70 Dihedral C7 C10 C13 F16 -69.12565
71 Dihedral F8 C7 C10 F11 57.32024
72 Dihedral F8 C7 C10 F12 173.82789
73 Dihedral F8 C7 C10 C13 -62.22269
74 Dihedral F9 C7 C10 F11 -58.39551
75 Dihedral F9 C7 C10 F12 58.11214
76 Dihedral F9 C7 C10 C13 -177.93844
77 Dihedral F11 C10 C13 F14 -66.55901
78 Dihedral F11 C10 C13 F15 52.76664
79 Dihedral F11 C10 C13 F16 171.83743
80 Dihedral F12 C10 C13 F14 176.83236
81 Dihedral F12 C10 C13 F15 -63.84199
82 Dihedral F12 C10 C13 F16 55.22880
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79612
iupac = 1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
mformula = C5F11H1
InChI = InChI=1S/C5HF11/c6-1(7)2(8,9)3(10,11)4(12,13)5(14,15)16/h1H
smiles = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
esmiles = FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F 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
--- -- --- 66.95 eV
---- ----
- - - - --
--- -- ---
- - - - --
8 - - - -
6 - - - -
----------
--- -- ---
- - - - --
6 - - - -
10 - - - -
10 - - - -
13 - - - -
10 - - - -
- - - - --
--- -- ---
-- -- -- -
--- -- ---
---- ----
-- -- -- -
-- -- -- -
9 - - - -
- - - - --
6 - - - -
12 - - - -
16 - - - -
12 - - - -
12 - - - -
12 - - - -
10 - - - -
---- ---- LUMO= -0.38 eV
HOMO= -10.19 eV ++++++++++
9 + + + +
12 + + + +
+ + + + ++
7 + + + +
++++ ++++
++++ ++++
++++++++++
8 + + + +
-37.28 eV ++++ ++++
spin eig occ ---------------------------- restricted -37.28 2.00 restricted -36.54 2.00 restricted -36.10 2.00 restricted -35.75 2.00 restricted -35.48 2.00 restricted -34.84 2.00 restricted -34.73 2.00 restricted -34.56 2.00 restricted -34.45 2.00 restricted -34.34 2.00 restricted -33.97 2.00 restricted -23.43 2.00 restricted -22.34 2.00 restricted -21.09 2.00 restricted -19.97 2.00 restricted -18.97 2.00 restricted -18.07 2.00 restricted -17.85 2.00 restricted -17.77 2.00 restricted -17.44 2.00 restricted -17.26 2.00 restricted -17.18 2.00 restricted -16.71 2.00 restricted -16.59 2.00 restricted -16.40 2.00 restricted -15.99 2.00 restricted -15.93 2.00 restricted -14.45 2.00 restricted -14.24 2.00 restricted -14.06 2.00 restricted -14.05 2.00 restricted -13.81 2.00 restricted -13.67 2.00 restricted -13.44 2.00 restricted -13.27 2.00 restricted -13.21 2.00 restricted -13.10 2.00 restricted -12.95 2.00 restricted -12.86 2.00 restricted -12.71 2.00 restricted -12.66 2.00 restricted -12.52 2.00 restricted -12.48 2.00 restricted -12.37 2.00 restricted -12.23 2.00 restricted -12.17 2.00 restricted -11.70 2.00 restricted -10.84 2.00 restricted -10.19 2.00 restricted -0.38 0.00 restricted -0.32 0.00 restricted 0.10 0.00 restricted 0.37 0.00 restricted 0.87 0.00 restricted 1.06 0.00 restricted 1.08 0.00 restricted 1.34 0.00 restricted 1.44 0.00 restricted 1.78 0.00 restricted 1.83 0.00 restricted 1.96 0.00 restricted 2.08 0.00 restricted 2.43 0.00 restricted 2.60 0.00 restricted 2.72 0.00 restricted 2.85 0.00 restricted 2.92 0.00 restricted 3.06 0.00 restricted 3.23 0.00 restricted 3.35 0.00 restricted 3.49 0.00 restricted 3.83 0.00 restricted 4.07 0.00 restricted 4.26 0.00 restricted 4.37 0.00 restricted 4.47 0.00 restricted 4.69 0.00 restricted 4.94 0.00 restricted 5.04 0.00 restricted 5.14 0.00 restricted 5.54 0.00 restricted 5.75 0.00 restricted 5.87 0.00 restricted 6.06 0.00 restricted 6.28 0.00 restricted 6.35 0.00 restricted 6.49 0.00 restricted 6.66 0.00 restricted 6.79 0.00 restricted 6.80 0.00 restricted 7.14 0.00 restricted 7.34 0.00 restricted 7.46 0.00 restricted 7.59 0.00 restricted 7.96 0.00 restricted 8.23 0.00 restricted 8.35 0.00 restricted 8.50 0.00 restricted 8.57 0.00 restricted 8.69 0.00 restricted 8.87 0.00 restricted 8.96 0.00 restricted 9.08 0.00 restricted 9.27 0.00 restricted 9.54 0.00 restricted 9.63 0.00 restricted 9.65 0.00 restricted 9.84 0.00 restricted 9.97 0.00 restricted 10.09 0.00 restricted 10.22 0.00 restricted 10.39 0.00 restricted 10.51 0.00 restricted 10.68 0.00 restricted 10.96 0.00 restricted 11.06 0.00 restricted 11.25 0.00 restricted 11.35 0.00 restricted 11.49 0.00 restricted 11.66 0.00 restricted 11.97 0.00 restricted 12.05 0.00 restricted 12.27 0.00 restricted 12.55 0.00 restricted 12.67 0.00 restricted 13.03 0.00 restricted 13.32 0.00 restricted 13.63 0.00 restricted 13.82 0.00 restricted 14.21 0.00 restricted 14.27 0.00 restricted 15.11 0.00 restricted 15.46 0.00 restricted 15.66 0.00 restricted 16.14 0.00 restricted 16.75 0.00 restricted 17.08 0.00 restricted 17.25 0.00 restricted 17.45 0.00 restricted 17.69 0.00 restricted 17.83 0.00 restricted 18.27 0.00 restricted 18.46 0.00 restricted 18.74 0.00 restricted 18.98 0.00 restricted 19.37 0.00 restricted 19.83 0.00 restricted 20.48 0.00 restricted 20.86 0.00 restricted 21.44 0.00 restricted 21.79 0.00 restricted 22.00 0.00 restricted 22.49 0.00 restricted 24.21 0.00 restricted 24.93 0.00 restricted 26.54 0.00 restricted 26.82 0.00 restricted 27.28 0.00 restricted 27.95 0.00 restricted 28.09 0.00 restricted 28.86 0.00 restricted 29.48 0.00 restricted 30.35 0.00 restricted 30.94 0.00 restricted 31.29 0.00 restricted 32.21 0.00 restricted 32.51 0.00 restricted 32.84 0.00 restricted 33.23 0.00 restricted 33.87 0.00 restricted 34.16 0.00 restricted 34.30 0.00 restricted 34.43 0.00 restricted 34.98 0.00 restricted 35.21 0.00 restricted 35.32 0.00 restricted 35.61 0.00 restricted 35.75 0.00 restricted 35.96 0.00 restricted 36.02 0.00 restricted 36.23 0.00 restricted 36.49 0.00 restricted 36.57 0.00 restricted 36.71 0.00 restricted 36.84 0.00 restricted 36.99 0.00 restricted 37.13 0.00 restricted 37.33 0.00 restricted 37.48 0.00 restricted 37.63 0.00 restricted 37.75 0.00 restricted 37.83 0.00 restricted 37.97 0.00 restricted 38.30 0.00 restricted 38.43 0.00 restricted 38.57 0.00 restricted 38.76 0.00 restricted 38.95 0.00 restricted 39.07 0.00 restricted 39.33 0.00 restricted 39.68 0.00 restricted 39.85 0.00 restricted 39.89 0.00 restricted 40.40 0.00 restricted 40.48 0.00 restricted 40.76 0.00 restricted 40.88 0.00 restricted 41.07 0.00 restricted 41.31 0.00 restricted 41.92 0.00 restricted 41.95 0.00 restricted 42.06 0.00 restricted 42.35 0.00 restricted 43.06 0.00 restricted 43.09 0.00 restricted 43.27 0.00 restricted 43.78 0.00 restricted 44.01 0.00 restricted 44.18 0.00 restricted 44.77 0.00 restricted 45.27 0.00 restricted 45.32 0.00 restricted 46.10 0.00 restricted 46.52 0.00 restricted 47.64 0.00 restricted 48.18 0.00 restricted 48.78 0.00 restricted 49.77 0.00 restricted 53.25 0.00 restricted 53.71 0.00 restricted 54.14 0.00 restricted 54.45 0.00 restricted 54.68 0.00 restricted 55.19 0.00 restricted 55.38 0.00 restricted 55.57 0.00 restricted 55.87 0.00 restricted 56.12 0.00 restricted 56.40 0.00 restricted 56.72 0.00 restricted 56.86 0.00 restricted 57.11 0.00 restricted 57.48 0.00 restricted 57.57 0.00 restricted 58.12 0.00 restricted 58.42 0.00 restricted 59.36 0.00 restricted 59.87 0.00 restricted 60.46 0.00 restricted 60.86 0.00 restricted 62.04 0.00 restricted 62.40 0.00 restricted 63.07 0.00 restricted 63.39 0.00 restricted 63.59 0.00 restricted 64.99 0.00 restricted 65.63 0.00 restricted 66.00 0.00 restricted 66.54 0.00 restricted 66.95 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 51 Total number of negative frequencies = 0 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 45.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 45.01 19.00 45.00 50.00 44.44 18.44 45.00 100.00 43.65 17.65 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 = 46.105 kcal/mol ( 0.073474) vibrational contribution to enthalpy correction = 53.492 kcal/mol ( 0.085244) vibrational contribution to Entropy = 47.885 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 = 0.085247 kcal/mol ( 53.493 kcal/mol)
- model vibrational DOS enthalpy correction = 0.085237 kcal/mol ( 53.487 kcal/mol)
- vibrational DOS Entropy = 0.000077 ( 48.280 cal/mol-k)
- model vibrational DOS Entropy = 0.000077 ( 48.259 cal/mol-k)
- original gas Energy = -1289.819267 (-809373.803 kcal/mol)
- original gas Enthalpy = -1289.730248 (-809317.943 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1289.730245 (-809317.941 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -1289.730255 (-809317.947 kcal/mol, delta= -0.005)
- original gas Entropy = 0.000195 ( 122.516 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000196 ( 122.911 cal/mol-k,delta= 0.395)
- model DOS gas Entropy = 0.000196 ( 122.890 cal/mol-k,delta= 0.374)
- original gas Free Energy = -1289.788459 (-809354.471 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1289.788644 (-809354.587 kcal/mol, delta= -0.116)
- model DOS gas Free Energy = -1289.788644 (-809354.587 kcal/mol, delta= -0.116)
- original sol Free Energy = -1289.789611 (-809355.194 kcal/mol)
- unadjusted DOS sol Free Energy = -1289.789796 (-809355.310 kcal/mol)
- model DOS sol Free Energy = -1289.789795 (-809355.310 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.084876 kcal/mol ( 53.260 kcal/mol)
- model vibrational DOS enthalpy correction = 0.085484 kcal/mol ( 53.642 kcal/mol)
- vibrational DOS Entropy = 0.000076 ( 47.450 cal/mol-k)
- model vibrational DOS Entropy = 0.000078 ( 48.751 cal/mol-k)
- original gas Energy = -1289.819267 (-809373.803 kcal/mol)
- original gas Enthalpy = -1289.730248 (-809317.943 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1289.730616 (-809318.174 kcal/mol, delta= -0.231)
- model DOS gas Enthalpy = -1289.730008 (-809317.792 kcal/mol, delta= 0.151)
- original gas Entropy = 0.000195 ( 122.516 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000195 ( 122.081 cal/mol-k,delta= -0.435)
- model DOS gas Entropy = 0.000197 ( 123.382 cal/mol-k,delta= 0.866)
- original gas Free Energy = -1289.788459 (-809354.471 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1289.788621 (-809354.573 kcal/mol, delta= -0.102)
- model DOS gas Free Energy = -1289.788631 (-809354.579 kcal/mol, delta= -0.108)
- original sol Free Energy = -1289.789611 (-809355.194 kcal/mol)
- unadjusted DOS sol Free Energy = -1289.789772 (-809355.295 kcal/mol)
- model DOS sol Free Energy = -1289.789782 (-809355.301 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.084423 kcal/mol ( 52.976 kcal/mol)
- model vibrational DOS enthalpy correction = 0.085909 kcal/mol ( 53.909 kcal/mol)
- vibrational DOS Entropy = 0.000072 ( 44.917 cal/mol-k)
- model vibrational DOS Entropy = 0.000076 ( 47.966 cal/mol-k)
- original gas Energy = -1289.819267 (-809373.803 kcal/mol)
- original gas Enthalpy = -1289.730248 (-809317.943 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1289.731069 (-809318.458 kcal/mol, delta= -0.516)
- model DOS gas Enthalpy = -1289.729583 (-809317.526 kcal/mol, delta= 0.417)
- original gas Entropy = 0.000195 ( 122.516 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000191 ( 119.548 cal/mol-k,delta= -2.968)
- model DOS gas Entropy = 0.000195 ( 122.597 cal/mol-k,delta= 0.081)
- original gas Free Energy = -1289.788459 (-809354.471 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1289.787871 (-809354.102 kcal/mol, delta= 0.369)
- model DOS gas Free Energy = -1289.787833 (-809354.078 kcal/mol, delta= 0.393)
- original sol Free Energy = -1289.789611 (-809355.194 kcal/mol)
- unadjusted DOS sol Free Energy = -1289.789022 (-809354.824 kcal/mol)
- model DOS sol Free Energy = -1289.788985 (-809354.801 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.070
2 -0.000 0.063
3 -0.000 0.009
4 0.000 0.017
5 0.000 0.006
6 0.000 0.017
7 25.020 0.055
8 52.760 0.012
9 68.420 0.217
10 112.460 0.049
11 120.990 0.175
12 147.190 0.276
13 172.840 0.366
14 204.900 1.618
15 225.290 0.438
16 243.620 0.968
17 275.140 0.128
18 283.050 0.254
19 311.260 0.201
20 318.030 0.089
21 349.390 0.151
22 355.280 0.156
23 368.400 0.079
24 405.150 1.299
25 468.710 0.432
26 507.320 1.356
27 533.260 1.062
28 554.070 3.047
29 570.850 4.172
30 596.630 6.297
31 642.700 3.310
32 650.910 1.009
33 708.290 12.646
34 747.030 4.491
35 946.170 43.437
36 1049.610 23.781
37 1117.760 21.938
38 1123.840 18.602
39 1130.110 7.847
40 1148.500 1.787
41 1159.420 79.582
42 1179.340 34.444
43 1209.740 36.462
44 1218.590 71.195
45 1224.700 86.796
46 1252.470 2.928
47 1271.160 15.666
48 1325.650 12.260
49 1373.540 2.013
50 1425.500 3.390
51 3091.590 3.335
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = WXFBZGUXZMEPIR-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17712 -20.349 -21.315 -33.488 6.280 -27.208 CABD --> AB + CD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
17711 -20.349 -21.315 -33.488 6.280 -27.208 CABD --> AB + CD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C=O"
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KEYWORDs -
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predict: :predict
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submitmachines: :submitmachines
useallentries
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eigenvalues: :eigenvalues
frequencies: :frequencies
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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
...
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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.