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(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 45652
Use id=% instead of esmiles to print other entries.
mformula = C8F15H1O2
iupac = 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
PubChem = 9554
PubChem LCSS = 9554
cas = 335-67-1
synonyms = PERFLUOROOCTANOIC ACID; Pentadecafluorooctanoic acid; 335-67-1; Perfluorocaprylic acid; PFOA; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid; Octanoic acid, pentadecafluoro-; Perfluoroctanoic acid; Perfluoroheptanecarboxylic acid; Pentadecafluoro-1-octanoic acid; Pentadecafluoro-n-octanoic acid; Perfluoro-n-octanoic acid; IPC-PFFA-8 HG; NSC 95114; UNII-947VD76D3L; CCRIS 4386; HSDB 7137; n-perfluorooctanoic acid; EINECS 206-397-9; IPC-PFFA-8; BRN 1809678; AI3-19341; CHEBI:35549; Hexanoyl fluoride, 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxo-; SNGREZUHAYWORS-UHFFFAOYSA-N; 947VD76D3L; Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-; MFCD00004174; 335-93-3; C8HF15O2; PFOd; C8, perfluorooctanoatd; AC1L1TAV; Pentadecafluorooctanoicacid; ACMC-1CN9C; C7F15COOH; perfluorooctylcarboxylic acid; DSSTox_CID_11865; DSSTox_RID_78895; DSSTox_GSID_31865; SCHEMBL22556; Perfluorooctanoic acid, 96%; Fluorad FC-26 (Salt/Mix); FC-143, F-n-octanoic acid; CHEMBL172988; DTXSID8031865; CTK1C2449; 33496-48-9 (anhydride); Perfluorooctanoic Acid High Grade; MolPort-000-157-930; Perfluorooctanoic acid, 95% 5g; CS-B0915; KS-00000VX0; NSC95114; ZINC6844606; Tox21_300688; NSC-95114; PC5370; 3825-26-1 (mono-ammonium salt); 2395-00-8 (mono-potassium salt); AKOS005259894; 335-95-5 (mono-hydrochloride salt); AN-1114; LS-1215; LS40741; MCULE-1103416295; Pentadecafluorooctanoic Acid High Grade; RTR-014034; TRA0098108; 335-93-3 (mono-silver(1+) salt); NCGC00164448-01; NCGC00164448-02; NCGC00164448-03; NCGC00254596-01; 68141-02-6 (chromium(3+) salt); AK161799; AS-15245; CAS-335-67-1; LP085583; O617; OR008651; SC-13661; DB-048447; TR-014034; FT-0631976; P0764; ST24038407; Pentadecafluorooctanoic acid, analytical grade; K-7733; 97812-EP2305685A1; 97812-EP2305686A1; Pentadecafluorooctanoic acid, analytical standard; I14-6700; W-106771; Z1270326259; Hexanoyl fluoride,3,4,4,5,5,6,6,6-nonafluoro-2-oxo-; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-Octanoic Acid; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid #; Pentadecafluorooctanoic acid solution, 100 mug/mL in methanol, analytical standard; 65618-66-8; 71244-15-0; 8PF
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 = 45652
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-313600-2018-2-17-4:38:29 (download)
lumo-restricted.cube-313600-2018-2-17-4:38:29 (download)
cosmo.xyz-313600-2018-2-17-4:38:29 (download)
mo_orbital_nwchemarrows-2024-2-1-16-54-181061.out-437325-2024-2-1-9:38:23 (download)
image_resset: api/image_reset/45652
Calculation performed by Eric Bylaska - arrow11.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 201664.100000 seconds (2 days 8 hours 1 minutes 4 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 45652
iupac = 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
mformula = C8F15H1O2
inchi = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
inchikey = SNGREZUHAYWORS-UHFFFAOYSA-N
esmiles = OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(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 = -1952.304704 Hartrees
enthalpy correct.= 0.130468 Hartrees
entropy = 162.829 cal/mol-K
solvation energy = -6.476 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 3.014 kcal/mol
Honig cavity dispersion = 10.769 kcal/mol
ASA solvent accesible surface area = 430.752 Angstrom2
ASA solvent accesible volume = 412.564 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 26
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 C2 1.34658
2 Stretch O1 H26 0.97770
3 Stretch C2 O3 1.20100
4 Stretch C2 C4 1.56354
5 Stretch C4 C5 1.56657
6 Stretch C4 F24 1.38197
7 Stretch C4 F25 1.35596
8 Stretch C5 C6 1.57399
9 Stretch C5 F22 1.35844
10 Stretch C5 F23 1.35680
11 Stretch C6 C7 1.58195
12 Stretch C6 F20 1.35565
13 Stretch C6 F21 1.36556
14 Stretch C7 C8 1.56214
15 Stretch C7 F18 1.35969
16 Stretch C7 F19 1.36423
17 Stretch C8 C9 1.58212
18 Stretch C8 F16 1.35908
19 Stretch C8 F17 1.35565
20 Stretch C9 C10 1.56679
21 Stretch C9 F14 1.35808
22 Stretch C9 F15 1.35921
23 Stretch C10 F11 1.34486
24 Stretch C10 F12 1.34488
25 Stretch C10 F13 1.34556
26 Bend C2 O1 H26 109.72242
27 Bend O1 C2 O3 123.99854
28 Bend O1 C2 C4 115.09460
29 Bend O3 C2 C4 120.88992
30 Bend C2 C4 C5 115.84312
31 Bend C2 C4 F24 110.37781
32 Bend C2 C4 F25 108.10915
33 Bend C5 C4 F24 107.99103
34 Bend C5 C4 F25 106.62134
35 Bend F24 C4 F25 107.55043
36 Bend C4 C5 C6 118.58753
37 Bend C4 C5 F22 108.08260
38 Bend C4 C5 F23 107.27830
39 Bend C6 C5 F22 108.95616
40 Bend C6 C5 F23 105.26113
41 Bend F22 C5 F23 108.26597
42 Bend C5 C6 C7 123.13918
43 Bend C5 C6 F20 106.22194
44 Bend C5 C6 F21 106.39146
45 Bend C7 C6 F20 107.21924
46 Bend C7 C6 F21 104.50580
47 Bend F20 C6 F21 108.80458
48 Bend C6 C7 C8 118.66559
49 Bend C6 C7 F18 104.58156
50 Bend C6 C7 F19 108.38729
51 Bend C8 C7 F18 107.55824
52 Bend C8 C7 F19 108.84180
53 Bend F18 C7 F19 108.37024
54 Bend C7 C8 C9 117.10526
55 Bend C7 C8 F16 108.72148
56 Bend C7 C8 F17 108.58355
57 Bend C9 C8 F16 104.81941
58 Bend C9 C8 F17 108.28567
59 Bend F16 C8 F17 109.08650
60 Bend C8 C9 C10 119.47737
61 Bend C8 C9 F14 108.55933
62 Bend C8 C9 F15 104.97239
63 Bend C10 C9 F14 107.58122
64 Bend C10 C9 F15 107.08889
65 Bend F14 C9 F15 108.78729
66 Bend C9 C10 F11 110.99642
67 Bend C9 C10 F12 110.77741
68 Bend C9 C10 F13 108.44283
69 Bend F11 C10 F12 109.40280
70 Bend F11 C10 F13 108.82146
71 Bend F12 C10 F13 108.33314
72 Dihedral O1 C2 C4 C5 -115.42751
73 Dihedral O1 C2 C4 F24 7.66660
74 Dihedral O1 C2 C4 F25 125.04836
75 Dihedral C2 C4 C5 C6 56.32568
76 Dihedral C2 C4 C5 F22 -179.12636
77 Dihedral C2 C4 C5 F23 -62.58414
78 Dihedral O3 C2 O1 H26 177.99143
79 Dihedral O3 C2 C4 C5 66.01167
80 Dihedral O3 C2 C4 F24 -170.89422
81 Dihedral O3 C2 C4 F25 -53.51246
82 Dihedral C4 C2 O1 H26 -0.51885
83 Dihedral C4 C5 C6 C7 59.63723
84 Dihedral C4 C5 C6 F20 -176.43564
85 Dihedral C4 C5 C6 F21 -60.61781
86 Dihedral C5 C6 C7 C8 59.73171
87 Dihedral C5 C6 C7 F18 179.56483
88 Dihedral C5 C6 C7 F19 -64.99065
89 Dihedral C6 C5 C4 F24 -68.01298
90 Dihedral C6 C5 C4 F25 176.65803
91 Dihedral C6 C7 C8 C9 179.70336
92 Dihedral C6 C7 C8 F16 -61.81707
93 Dihedral C6 C7 C8 F17 56.75079
94 Dihedral C7 C6 C5 F22 -64.48230
95 Dihedral C7 C6 C5 F23 179.59057
96 Dihedral C7 C8 C9 C10 -56.81490
97 Dihedral C7 C8 C9 F14 66.95017
98 Dihedral C7 C8 C9 F15 -176.85329
99 Dihedral C8 C7 C6 F20 -63.74622
100 Dihedral C8 C7 C6 F21 -179.13531
101 Dihedral C8 C9 C10 F11 -45.62212
102 Dihedral C8 C9 C10 F12 76.12698
103 Dihedral C8 C9 C10 F13 -165.11158
104 Dihedral C9 C8 C7 F18 61.41353
105 Dihedral C9 C8 C7 F19 -55.79609
106 Dihedral C10 C9 C8 F16 -177.37191
107 Dihedral C10 C9 C8 F17 66.29039
108 Dihedral F11 C10 C9 F14 -169.86030
109 Dihedral F11 C10 C9 F15 73.34137
110 Dihedral F12 C10 C9 F14 -48.11120
111 Dihedral F12 C10 C9 F15 -164.90952
112 Dihedral F13 C10 C9 F14 70.65023
113 Dihedral F13 C10 C9 F15 -46.14809
114 Dihedral F14 C9 C8 F16 -53.60684
115 Dihedral F14 C9 C8 F17 -169.94453
116 Dihedral F15 C9 C8 F16 62.58970
117 Dihedral F15 C9 C8 F17 -53.74799
118 Dihedral F16 C8 C7 F18 179.89310
119 Dihedral F16 C8 C7 F19 62.68348
120 Dihedral F17 C8 C7 F18 -61.53904
121 Dihedral F17 C8 C7 F19 -178.74866
122 Dihedral F18 C7 C6 F20 56.08689
123 Dihedral F18 C7 C6 F21 -59.30219
124 Dihedral F19 C7 C6 F20 171.53141
125 Dihedral F19 C7 C6 F21 56.14233
126 Dihedral F20 C6 C5 F22 59.44483
127 Dihedral F20 C6 C5 F23 -56.48231
128 Dihedral F21 C6 C5 F22 175.26266
129 Dihedral F21 C6 C5 F23 59.33553
130 Dihedral F22 C5 C4 F24 56.53498
131 Dihedral F22 C5 C4 F25 -58.79401
132 Dihedral F23 C5 C4 F24 173.07720
133 Dihedral F23 C5 C4 F25 57.74822
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 45652
iupac = 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
mformula = C8F15H1O2
InChI = InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
smiles = OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
esmiles = OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(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
- - - - -- 67.76 eV
--- -- ---
6 - - - -
6 - - - -
6 - - - -
- - - - --
9 - - - -
11 - - - -
--- -- ---
-- -- -- -
- - - - --
6 - - - -
11 - - - -
12 - - - -
15 - - - -
19 - - - -
13 - - - -
8 - - - -
8 - - - -
7 - - - -
7 - - - -
-- -- -- -
6 - - - -
8 - - - -
12 - - - -
9 - - - -
10 - - - -
17 - - - -
19 - - - -
21 - - - -
14 - - - -
22 - - - -
16 - - - -
6 - - - -
---------- LUMO= -2.79 eV
HOMO= -7.79 eV ++++++++++
+ + + + ++
25 + + + +
++ ++ ++ +
15 + + + +
++ ++ ++ +
++++ ++++
++++ ++++
++++ ++++
11 + + + +
-34.09 eV ++ ++ ++ +
spin eig occ ---------------------------- restricted -34.09 2.00 restricted -33.65 2.00 restricted -33.37 2.00 restricted -33.18 2.00 restricted -32.89 2.00 restricted -32.76 2.00 restricted -32.60 2.00 restricted -31.80 2.00 restricted -31.73 2.00 restricted -31.68 2.00 restricted -31.62 2.00 restricted -31.49 2.00 restricted -31.43 2.00 restricted -31.40 2.00 restricted -31.33 2.00 restricted -28.80 2.00 restricted -26.92 2.00 restricted -21.39 2.00 restricted -20.94 2.00 restricted -20.16 2.00 restricted -19.23 2.00 restricted -18.48 2.00 restricted -17.62 2.00 restricted -17.15 2.00 restricted -16.59 2.00 restricted -16.24 2.00 restricted -16.07 2.00 restricted -15.93 2.00 restricted -15.83 2.00 restricted -15.75 2.00 restricted -15.67 2.00 restricted -15.52 2.00 restricted -15.38 2.00 restricted -15.33 2.00 restricted -15.03 2.00 restricted -14.86 2.00 restricted -14.72 2.00 restricted -14.59 2.00 restricted -14.54 2.00 restricted -14.46 2.00 restricted -12.56 2.00 restricted -12.43 2.00 restricted -12.39 2.00 restricted -12.31 2.00 restricted -12.19 2.00 restricted -12.10 2.00 restricted -12.05 2.00 restricted -12.03 2.00 restricted -11.91 2.00 restricted -11.73 2.00 restricted -11.63 2.00 restricted -11.53 2.00 restricted -11.50 2.00 restricted -11.39 2.00 restricted -11.29 2.00 restricted -11.22 2.00 restricted -11.19 2.00 restricted -11.07 2.00 restricted -10.99 2.00 restricted -10.98 2.00 restricted -10.92 2.00 restricted -10.83 2.00 restricted -10.79 2.00 restricted -10.74 2.00 restricted -10.63 2.00 restricted -10.58 2.00 restricted -10.54 2.00 restricted -10.45 2.00 restricted -10.43 2.00 restricted -10.04 2.00 restricted -9.70 2.00 restricted -9.28 2.00 restricted -8.91 2.00 restricted -8.76 2.00 restricted -7.79 2.00 restricted -2.79 0.00 restricted -1.62 0.00 restricted -1.42 0.00 restricted -0.86 0.00 restricted -0.56 0.00 restricted -0.53 0.00 restricted -0.11 0.00 restricted 0.28 0.00 restricted 0.35 0.00 restricted 0.54 0.00 restricted 0.62 0.00 restricted 0.76 0.00 restricted 0.94 0.00 restricted 1.16 0.00 restricted 1.23 0.00 restricted 1.29 0.00 restricted 1.38 0.00 restricted 1.62 0.00 restricted 1.68 0.00 restricted 1.76 0.00 restricted 1.79 0.00 restricted 1.96 0.00 restricted 2.10 0.00 restricted 2.31 0.00 restricted 2.47 0.00 restricted 2.49 0.00 restricted 2.54 0.00 restricted 2.60 0.00 restricted 2.81 0.00 restricted 2.84 0.00 restricted 2.91 0.00 restricted 2.92 0.00 restricted 3.09 0.00 restricted 3.17 0.00 restricted 3.18 0.00 restricted 3.32 0.00 restricted 3.38 0.00 restricted 3.64 0.00 restricted 3.83 0.00 restricted 3.84 0.00 restricted 3.90 0.00 restricted 4.02 0.00 restricted 4.08 0.00 restricted 4.12 0.00 restricted 4.36 0.00 restricted 4.41 0.00 restricted 4.52 0.00 restricted 4.58 0.00 restricted 4.76 0.00 restricted 4.82 0.00 restricted 4.90 0.00 restricted 5.10 0.00 restricted 5.25 0.00 restricted 5.32 0.00 restricted 5.50 0.00 restricted 5.64 0.00 restricted 6.00 0.00 restricted 6.06 0.00 restricted 6.27 0.00 restricted 6.46 0.00 restricted 6.52 0.00 restricted 6.57 0.00 restricted 6.66 0.00 restricted 6.75 0.00 restricted 6.77 0.00 restricted 7.04 0.00 restricted 7.25 0.00 restricted 7.30 0.00 restricted 7.45 0.00 restricted 7.51 0.00 restricted 7.57 0.00 restricted 7.62 0.00 restricted 7.84 0.00 restricted 7.92 0.00 restricted 8.03 0.00 restricted 8.23 0.00 restricted 8.30 0.00 restricted 8.32 0.00 restricted 8.41 0.00 restricted 8.50 0.00 restricted 8.62 0.00 restricted 8.79 0.00 restricted 8.81 0.00 restricted 8.98 0.00 restricted 9.04 0.00 restricted 9.11 0.00 restricted 9.26 0.00 restricted 9.36 0.00 restricted 9.53 0.00 restricted 9.64 0.00 restricted 9.67 0.00 restricted 9.79 0.00 restricted 9.91 0.00 restricted 10.05 0.00 restricted 10.09 0.00 restricted 10.17 0.00 restricted 10.48 0.00 restricted 10.50 0.00 restricted 10.55 0.00 restricted 10.78 0.00 restricted 10.86 0.00 restricted 10.89 0.00 restricted 11.01 0.00 restricted 11.06 0.00 restricted 11.17 0.00 restricted 11.40 0.00 restricted 11.46 0.00 restricted 11.53 0.00 restricted 11.68 0.00 restricted 11.79 0.00 restricted 11.96 0.00 restricted 12.03 0.00 restricted 12.22 0.00 restricted 12.30 0.00 restricted 12.49 0.00 restricted 12.61 0.00 restricted 12.79 0.00 restricted 12.99 0.00 restricted 13.23 0.00 restricted 13.33 0.00 restricted 13.72 0.00 restricted 13.84 0.00 restricted 13.91 0.00 restricted 14.10 0.00 restricted 14.38 0.00 restricted 14.50 0.00 restricted 14.84 0.00 restricted 15.10 0.00 restricted 15.29 0.00 restricted 15.56 0.00 restricted 15.92 0.00 restricted 16.00 0.00 restricted 16.09 0.00 restricted 16.44 0.00 restricted 16.63 0.00 restricted 16.85 0.00 restricted 16.94 0.00 restricted 17.05 0.00 restricted 17.17 0.00 restricted 17.29 0.00 restricted 17.49 0.00 restricted 17.74 0.00 restricted 17.89 0.00 restricted 18.03 0.00 restricted 18.18 0.00 restricted 18.46 0.00 restricted 18.75 0.00 restricted 19.05 0.00 restricted 19.11 0.00 restricted 19.47 0.00 restricted 19.63 0.00 restricted 19.79 0.00 restricted 20.04 0.00 restricted 20.35 0.00 restricted 20.73 0.00 restricted 21.25 0.00 restricted 21.41 0.00 restricted 21.60 0.00 restricted 21.72 0.00 restricted 22.15 0.00 restricted 22.41 0.00 restricted 23.19 0.00 restricted 23.84 0.00 restricted 24.24 0.00 restricted 24.58 0.00 restricted 25.35 0.00 restricted 25.48 0.00 restricted 25.66 0.00 restricted 26.17 0.00 restricted 26.50 0.00 restricted 26.64 0.00 restricted 26.93 0.00 restricted 27.35 0.00 restricted 27.85 0.00 restricted 28.17 0.00 restricted 28.27 0.00 restricted 28.33 0.00 restricted 28.70 0.00 restricted 28.98 0.00 restricted 29.34 0.00 restricted 29.41 0.00 restricted 29.49 0.00 restricted 29.78 0.00 restricted 29.93 0.00 restricted 30.36 0.00 restricted 30.64 0.00 restricted 31.18 0.00 restricted 31.60 0.00 restricted 31.62 0.00 restricted 32.26 0.00 restricted 32.58 0.00 restricted 32.83 0.00 restricted 33.16 0.00 restricted 33.18 0.00 restricted 33.40 0.00 restricted 33.73 0.00 restricted 33.81 0.00 restricted 33.97 0.00 restricted 34.20 0.00 restricted 34.30 0.00 restricted 34.37 0.00 restricted 34.71 0.00 restricted 34.80 0.00 restricted 34.96 0.00 restricted 35.09 0.00 restricted 35.13 0.00 restricted 35.26 0.00 restricted 35.39 0.00 restricted 35.61 0.00 restricted 35.63 0.00 restricted 35.80 0.00 restricted 35.85 0.00 restricted 36.03 0.00 restricted 36.13 0.00 restricted 36.23 0.00 restricted 36.35 0.00 restricted 36.46 0.00 restricted 36.52 0.00 restricted 36.61 0.00 restricted 36.75 0.00 restricted 36.84 0.00 restricted 37.01 0.00 restricted 37.18 0.00 restricted 37.23 0.00 restricted 37.35 0.00 restricted 37.42 0.00 restricted 37.56 0.00 restricted 37.79 0.00 restricted 37.90 0.00 restricted 37.99 0.00 restricted 38.15 0.00 restricted 38.23 0.00 restricted 38.35 0.00 restricted 38.53 0.00 restricted 38.76 0.00 restricted 38.84 0.00 restricted 38.93 0.00 restricted 39.26 0.00 restricted 39.32 0.00 restricted 39.53 0.00 restricted 39.64 0.00 restricted 39.70 0.00 restricted 39.91 0.00 restricted 39.95 0.00 restricted 40.02 0.00 restricted 40.31 0.00 restricted 40.57 0.00 restricted 40.71 0.00 restricted 40.90 0.00 restricted 41.04 0.00 restricted 41.12 0.00 restricted 41.39 0.00 restricted 41.52 0.00 restricted 41.75 0.00 restricted 42.05 0.00 restricted 42.08 0.00 restricted 42.46 0.00 restricted 42.58 0.00 restricted 42.73 0.00 restricted 42.73 0.00 restricted 43.13 0.00 restricted 43.13 0.00 restricted 43.57 0.00 restricted 43.65 0.00 restricted 43.75 0.00 restricted 44.14 0.00 restricted 44.58 0.00 restricted 44.88 0.00 restricted 45.34 0.00 restricted 45.51 0.00 restricted 45.52 0.00 restricted 46.48 0.00 restricted 46.72 0.00 restricted 46.86 0.00 restricted 47.55 0.00 restricted 48.01 0.00 restricted 48.23 0.00 restricted 48.58 0.00 restricted 49.27 0.00 restricted 49.81 0.00 restricted 51.66 0.00 restricted 52.04 0.00 restricted 52.14 0.00 restricted 52.48 0.00 restricted 52.74 0.00 restricted 52.81 0.00 restricted 52.94 0.00 restricted 53.26 0.00 restricted 53.59 0.00 restricted 53.71 0.00 restricted 53.82 0.00 restricted 53.86 0.00 restricted 54.10 0.00 restricted 54.20 0.00 restricted 54.44 0.00 restricted 54.50 0.00 restricted 54.74 0.00 restricted 54.95 0.00 restricted 55.01 0.00 restricted 55.13 0.00 restricted 55.51 0.00 restricted 56.16 0.00 restricted 56.24 0.00 restricted 56.64 0.00 restricted 57.02 0.00 restricted 57.72 0.00 restricted 58.22 0.00 restricted 58.27 0.00 restricted 58.86 0.00 restricted 58.96 0.00 restricted 59.30 0.00 restricted 59.66 0.00 restricted 60.08 0.00 restricted 60.42 0.00 restricted 60.52 0.00 restricted 61.17 0.00 restricted 61.26 0.00 restricted 61.41 0.00 restricted 61.69 0.00 restricted 61.79 0.00 restricted 62.71 0.00 restricted 62.90 0.00 restricted 63.44 0.00 restricted 63.59 0.00 restricted 64.15 0.00 restricted 64.63 0.00 restricted 65.01 0.00 restricted 65.40 0.00 restricted 65.93 0.00 restricted 66.80 0.00 restricted 66.80 0.00 restricted 67.13 0.00 restricted 67.41 0.00 restricted 67.76 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 78 Total number of negative frequencies = 1 - w_negative = -37.2 cm-1 Number of lowest frequencies = 33 (frequency threshold = 500 ) Exact dos norm = 72.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 70.85 32.85 72.00 50.00 69.90 31.90 72.00 100.00 68.53 30.53 72.00 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 = 66.833 kcal/mol ( 0.106505) vibrational contribution to enthalpy correction = 79.501 kcal/mol ( 0.126693) vibrational contribution to Entropy = 84.123 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 = 0.126645 kcal/mol ( 79.471 kcal/mol)
- model vibrational DOS enthalpy correction = 0.127881 kcal/mol ( 80.247 kcal/mol)
- vibrational DOS Entropy = 0.000136 ( 85.435 cal/mol-k)
- model vibrational DOS Entropy = 0.000141 ( 88.170 cal/mol-k)
- original gas Energy = -1952.304704 (-1225089.688 kcal/mol)
- original gas Enthalpy = -1952.174236 (-1225007.818 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1952.174284 (-1225007.848 kcal/mol, delta= -0.030)
- model DOS gas Enthalpy = -1952.173048 (-1225007.073 kcal/mol, delta= 0.746)
- original gas Entropy = 0.000259 ( 162.829 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000262 ( 164.141 cal/mol-k,delta= 1.312)
- model DOS gas Entropy = 0.000266 ( 166.876 cal/mol-k,delta= 4.047)
- original gas Free Energy = -1952.251601 (-1225056.366 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1952.252273 (-1225056.787 kcal/mol, delta= -0.421)
- model DOS gas Free Energy = -1952.252336 (-1225056.827 kcal/mol, delta= -0.461)
- original sol Free Energy = -1952.261922 (-1225062.842 kcal/mol)
- unadjusted DOS sol Free Energy = -1952.262593 (-1225063.263 kcal/mol)
- model DOS sol Free Energy = -1952.262657 (-1225063.303 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.125947 kcal/mol ( 79.033 kcal/mol)
- model vibrational DOS enthalpy correction = 0.128216 kcal/mol ( 80.457 kcal/mol)
- vibrational DOS Entropy = 0.000131 ( 81.902 cal/mol-k)
- model vibrational DOS Entropy = 0.000138 ( 86.786 cal/mol-k)
- original gas Energy = -1952.304704 (-1225089.688 kcal/mol)
- original gas Enthalpy = -1952.174236 (-1225007.818 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1952.174982 (-1225008.287 kcal/mol, delta= -0.468)
- model DOS gas Enthalpy = -1952.172714 (-1225006.863 kcal/mol, delta= 0.955)
- original gas Entropy = 0.000259 ( 162.829 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000256 ( 160.608 cal/mol-k,delta= -2.221)
- model DOS gas Entropy = 0.000264 ( 165.492 cal/mol-k,delta= 2.663)
- original gas Free Energy = -1952.251601 (-1225056.366 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1952.251292 (-1225056.172 kcal/mol, delta= 0.194)
- model DOS gas Free Energy = -1952.251344 (-1225056.204 kcal/mol, delta= 0.161)
- original sol Free Energy = -1952.261922 (-1225062.842 kcal/mol)
- unadjusted DOS sol Free Energy = -1952.261613 (-1225062.648 kcal/mol)
- model DOS sol Free Energy = -1952.261665 (-1225062.681 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.125132 kcal/mol ( 78.521 kcal/mol)
- model vibrational DOS enthalpy correction = 0.128956 kcal/mol ( 80.921 kcal/mol)
- vibrational DOS Entropy = 0.000122 ( 76.829 cal/mol-k)
- model vibrational DOS Entropy = 0.000135 ( 84.664 cal/mol-k)
- original gas Energy = -1952.304704 (-1225089.688 kcal/mol)
- original gas Enthalpy = -1952.174236 (-1225007.818 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1952.175797 (-1225008.798 kcal/mol, delta= -0.980)
- model DOS gas Enthalpy = -1952.171973 (-1225006.398 kcal/mol, delta= 1.420)
- original gas Entropy = 0.000259 ( 162.829 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000248 ( 155.534 cal/mol-k,delta= -7.295)
- model DOS gas Entropy = 0.000260 ( 163.370 cal/mol-k,delta= 0.541)
- original gas Free Energy = -1952.251601 (-1225056.366 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1952.249697 (-1225055.171 kcal/mol, delta= 1.195)
- model DOS gas Free Energy = -1952.249595 (-1225055.107 kcal/mol, delta= 1.259)
- original sol Free Energy = -1952.261922 (-1225062.842 kcal/mol)
- unadjusted DOS sol Free Energy = -1952.260017 (-1225061.647 kcal/mol)
- model DOS sol Free Energy = -1952.259916 (-1225061.583 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -37.220 0.064
2 -0.000 0.194
3 -0.000 0.033
4 -0.000 0.152
5 -0.000 0.637
6 0.000 0.000
7 0.000 0.256
8 10.770 0.441
9 39.660 0.091
10 48.250 0.482
11 56.250 0.390
12 73.920 0.200
13 83.080 0.123
14 96.800 0.079
15 106.700 0.186
16 133.570 0.341
17 145.110 0.337
18 163.200 0.140
19 186.470 0.218
20 201.170 3.427
21 214.750 0.322
22 229.390 1.203
23 247.130 1.092
24 254.590 0.817
25 260.280 0.157
26 269.850 0.971
27 285.930 0.780
28 295.710 0.286
29 302.110 0.260
30 305.880 0.301
31 314.240 0.015
32 321.370 0.264
33 346.620 0.052
34 350.390 2.496
35 354.970 0.116
36 362.920 0.406
37 397.210 0.182
38 431.850 1.126
39 449.600 0.372
40 483.800 3.819
41 505.570 2.730
42 515.270 1.268
43 546.990 25.445
44 551.960 0.932
45 563.850 3.359
46 578.440 4.348
47 596.020 1.922
48 612.100 1.902
49 626.630 0.164
50 656.560 0.294
51 679.780 7.512
52 711.890 9.138
53 736.970 0.679
54 809.440 53.618
55 901.670 15.292
56 960.530 17.750
57 1003.260 38.079
58 1048.860 17.078
59 1065.820 12.833
60 1082.490 9.068
61 1084.540 1.839
62 1100.730 15.602
63 1109.330 10.976
64 1122.320 18.872
65 1129.340 12.876
66 1139.590 21.661
67 1149.400 12.567
68 1159.030 105.864
69 1170.080 1.238
70 1178.600 129.333
71 1192.310 20.426
72 1202.510 10.653
73 1208.970 15.346
74 1232.100 2.736
75 1263.000 12.098
76 1308.510 64.112
77 1816.530 55.752
78 3628.090 21.813
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = SNGREZUHAYWORS-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20720 -87.614 -87.069 -91.550 48.740 -42.810 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
20209 -760.025 -750.114 -746.539 507.515 -41.824 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
20208 -760.025 -750.114 -746.539 507.515 -41.824 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
20158 -82.306 -82.854 -83.225 49.354 -33.871 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)C(F)(F)F + F"
20027 -103.300 -105.232 -105.762 53.166 -52.597 AB + CD --> AD + BC "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[O-] xc{m06-2x} + F xc{m06-2x}"
20016 -98.657 -100.181 -101.406 56.325 -45.081 AB + CD --> AD + BC "pFOA + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)F + F"
19956 1.879 2.363 3.470 -5.159 -1.689 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + OS --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SO + F"
19941 -29.929 -28.269 -27.101 -23.750 -50.851 AB + C --> AC + B "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
19912 -9.523 -10.260 -9.832 1.347 -8.485 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19911 -9.523 -10.260 -9.832 1.347 -8.485 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19910 -9.523 -10.260 -9.832 1.347 -8.485 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19909 -9.523 -10.260 -9.832 1.347 -8.485 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19705 -76.609 -75.928 -78.891 29.419 -49.472 AB + CD --> AD + BC "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + [O-]C(F)(F)F xc{m06-2x}"
19685 -6.410 -6.732 -5.313 0.913 -4.399 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19684 -6.410 -6.732 -5.313 0.913 -4.399 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19683 -6.410 -6.732 -5.313 0.913 -4.399 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19682 -6.410 -6.732 -5.313 0.913 -4.399 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19360 -82.306 -82.854 -83.225 49.314 -33.911 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)C(F)(F)F + F"
19353 247.143 246.135 237.427 -176.317 61.110 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)F + [F-]"
19352 247.143 246.135 237.427 -176.317 61.110 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)F + [F-]"
19282 237.058 235.631 227.437 -178.817 48.621 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)[C+](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
19281 237.058 235.631 227.437 -178.817 48.621 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)[C+](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
19278 253.877 252.218 241.885 -172.664 69.221 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)C(F)(F)F + [F-]"
19277 253.877 252.218 241.885 -172.664 69.221 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C+](F)C(F)(F)F + [F-]"
19250 -48.685 -50.425 -66.138 36.685 -29.452 ABCD + E --> A + BC + DE "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C=O + F[C-](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
19245 -87.614 -87.070 -91.551 48.590 -42.961 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
19244 -38.420 -38.355 -42.105 41.667 -0.438 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)[C-](F)F + OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
19230 75.752 72.687 58.592 3.048 61.640 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=[C]O + F[C](F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
18311 -103.301 -105.232 -105.763 59.016 -46.747 AB + CD --> AD + BC "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[O-] xc{m06-2x} + F xc{m06-2x}"
18310 319.815 312.649 304.760 -301.134 3.626 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [H+] xc{m06-2x}"
18309 319.815 312.649 304.760 -301.134 3.626 AB --> A + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [H+] xc{m06-2x}"
18305 -76.610 -75.928 -78.891 35.269 -43.622 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F xc{m06-2x} + [O-]C(F)(F)F xc{m06-2x}"
18303 -98.657 -100.181 -101.406 56.285 -45.121 AB + CD --> AD + BC "pFOA + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C([O-])(F)F + F"
18295 -76.634 -75.857 -79.510 35.591 -43.919 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + [O-]C(F)(F)F"
18292 319.881 312.780 305.112 -301.275 3.836 AB --> A + B "pFOA --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+]"
18291 319.881 312.780 305.112 -301.275 3.836 AB --> A + B "pFOA --> O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+]"
18289 30.520 30.863 32.134 -41.296 -9.163 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + [SH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S xc{m06-2x} + [F-] xc{m06-2x}"
18287 54.875 55.480 59.331 -45.095 14.235 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + nitrate xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)ON(=O)=O xc{m06-2x} + [F-] xc{m06-2x}"
18281 50.675 51.156 54.749 -46.058 8.691 AC + BD --> A + B + CD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=[N-](=O)=O --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)ON(=O)=O + [F-]"
18280 40.218 41.313 45.887 -45.683 0.204 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=C(O)[O-] --> O=C(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O + [F-]"
18276 -29.930 -28.269 -27.101 -17.900 -45.001 AB + C --> AC + B "pFOA xc{m06-2x} + [OH-] xc{m06-2x} --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O xc{m06-2x} + [F-] xc{m06-2x}"
18274 16.522 17.034 18.339 -37.407 -19.068 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(S)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
18273 -31.769 -29.671 -27.767 -13.288 -41.055 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
18272 -28.900 -26.858 -24.504 -16.839 -41.344 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
18271 -28.652 -26.681 -25.322 -16.883 -42.205 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
18270 -29.057 -27.102 -25.897 -16.447 -42.344 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)C(F)(F)F + [F-]"
18269 -28.671 -26.787 -25.561 -16.608 -42.169 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)C(F)(F)F + [F-]"
18267 64.254 65.163 70.551 -52.067 18.485 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=S(=O)(O)[O-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)O + [F-]"
18262 45.950 47.469 52.206 -42.813 9.393 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=N[O-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(=O)=O + [F-]"
18261 1.879 2.363 3.470 -5.199 -1.729 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + OS --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SO + F"
18260 25.937 26.309 27.373 -39.972 -12.600 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [SH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(S)(F)F + [F-]"
18259 42.917 43.628 47.976 -50.762 -2.786 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O=P(O)(O)[O-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OP(=O)(O)O + [F-]"
18258 9.764 8.535 -5.814 -1.410 -7.224 CABD --> AB + CD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(F)/F + FC(F)(F)F"
18257 9.764 8.535 -5.814 -1.410 -7.224 CABD --> AB + CD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C(F)/F + FC(F)(F)F"
18244 23.160 23.934 25.578 -46.663 -21.085 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [C-]#N --> N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O + [F-]"
18236 12.779 13.514 15.949 -45.839 -29.890 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + C[S-] --> CSC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O + [F-]"
18233 -24.897 -23.678 -26.692 -13.797 -40.488 AB + C --> AC + B "pFOA + [Na]O --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O + [Na]F"
18114 -6.959 -6.802 -5.170 0.000 -5.170 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
18113 -6.959 -6.802 -5.170 0.000 -5.170 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
18112 -6.959 -6.802 -5.170 0.000 -5.170 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
18111 -6.959 -6.802 -5.170 0.000 -5.170 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
17942 -6.411 -6.743 -5.355 0.982 -4.373 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17941 -6.411 -6.743 -5.355 0.982 -4.373 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17940 -6.411 -6.743 -5.355 0.982 -4.373 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17939 -6.411 -6.743 -5.355 0.982 -4.373 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17844 -7.028 -6.906 -5.294 0.000 -5.294 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
17843 -7.028 -6.906 -5.294 0.000 -5.294 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
17842 -7.028 -6.906 -5.294 0.000 -5.294 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
17841 -7.028 -6.906 -5.294 0.000 -5.294 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
17840 -9.524 -10.260 -9.833 1.397 -8.436 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17839 -9.524 -10.260 -9.833 1.397 -8.436 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17838 -9.524 -10.260 -9.833 1.397 -8.436 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17837 -9.524 -10.260 -9.833 1.397 -8.436 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17830 -7.004 -7.395 -7.012 1.337 -5.674 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17829 -7.004 -7.395 -7.012 1.337 -5.674 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17828 -7.004 -7.395 -7.012 1.337 -5.674 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17827 -7.004 -7.395 -7.012 1.337 -5.674 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17720 -7.118 -7.464 -7.045 1.238 -5.807 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
17719 -7.118 -7.464 -7.045 1.238 -5.807 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
17718 -7.118 -7.464 -7.045 1.238 -5.807 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
17717 -7.118 -7.464 -7.045 1.238 -5.807 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + CO --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + O"
17716 -22.141 -22.926 -35.665 6.302 -29.362 CABD --> AB + CD "O=C(O)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)F + O=C=O"
17715 -22.141 -22.926 -35.665 6.302 -29.362 CABD --> AB + CD "O=C(O)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)F + O=C=O"
17596 -760.025 -750.114 -746.539 507.475 -41.864 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
17595 -760.025 -750.114 -746.539 507.475 -41.864 A + B + CD --> AC + BD "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + F"
17294 -27.868 -25.992 -24.062 -17.398 -41.459 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F + [F-]"
5099 -385.997 -381.053 -383.228 144.475 -41.552 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F + [F-]"
4977 -393.364 -388.339 -390.549 144.768 -48.581 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
4964 -392.294 -387.165 -387.913 146.552 -44.161 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
4963 -395.125 -390.205 -392.403 145.075 -50.128 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F + [F-]"
4961 -396.441 -391.411 -393.858 145.260 -51.398 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)F + [F-]"
4959 -395.673 -390.566 -392.747 145.913 -49.634 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
4954 -392.559 -387.633 -389.295 144.617 -47.478 AB + C --> AC + B "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [H+] + 2 SHE --> O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [F-]"
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
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.