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The id(s) for emsiles = Clc1ccccc1 theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)} are: 41252
Use id=% instead of esmiles to print other entries.
mformula = C6Cl1H5
iupac = chlorobenzene
PubChem = 7964
PubChem LCSS = 7964
cas = 108-90-7
kegg = C06990
synonyms = CHLOROBENZENE; Monochlorobenzene; Benzene chloride; 108-90-7; Phenyl chloride; Benzene, chloro-; Chlorobenzol; Monochlorbenzol; Chlorbenzene; Chlorbenzol; Chlorobenzen; Clorobenzene; Monochlorbenzene; Chloorbenzeen; Monoclorobenzene; Chlorobenzene, mono-; Monochloorbenzeen; Tetrosin SP; Chlorobenzenu; chloro-benzene; NCI-C54886; Chloorbenzeen [Dutch]; Chlorobenzen [Polish]; Chlorobenzenu [Czech]; Caswell No. 183A; Clorobenzene [Italian]; chloro benzene; I P Carrier T 40; Monochlorbenzol [German]; 1-chlorobenzene; Monochloorbenzeen [Dutch]; CP 27; PhCl; Monoclorobenzene [Italian]; NSC 8433; HSDB 55; UNII-K18102WN1G; CCRIS 1357; EINECS 203-628-5; UN1134; RCRA waste no. U037; EPA Pesticide Chemical Code 056504; AI3-07776; MCB; CHEBI:28097; 4-chloro-benzene; MVPPADPHJFYWMZ-UHFFFAOYSA-N; K18102WN1G; MFCD00000530; SBB040899; Chlorobenzene, analytical standard; Benzene, chlorinated; Benzene, chloro derivs.; chloranylbenzene; Monochlorobenzol; 3-chlorobenzene; 4-chlorobenzene; Benzene,chloro-; Chlorobenzene Mono; Chlorinated benzenes; Abluton T30; EINECS 270-127-6; IP Carrier T 40; PHENYL, CHLORO-; AC1L1PYI; DSSTox_CID_298; CHLOROBENZENE, ACS; CHLOROBENZENE- D5; WLN: GR; ACMC-1BUC8; bmse001030; Chlorobenzene, HPLC Grade; EC 203-628-5; SCHEMBL2044; PHENYL, 2-CHLORO-; PHENYL, 3-CHLORO-; DSSTox_RID_75497; DSSTox_GSID_20298; BIDD:ER0289; CHEMBL16200; Chlorobenzene, LR, >=99%; DTXSID4020298; Chlorobenzene, p.a., 99.5%; Chlorobenzene, AR, >=99.5%; NSC8433; MolPort-000-872-062; Chlorobenzene, anhydrous, 99.8%; LS-18; ZINC896527; Chlorobenzene, for HPLC, 99.9%; NSC-8433; ZX-AT007811; Tox21_201223; ANW-15992; STL282731; ZINC00896527; Chlorobenzene, ReagentPlus(R), 99%; AKOS000120122; FCH2252044; MCULE-2469021740; RP19079; RTR-002006; TRA0015176; TRA0100646; UN 1134; Chlorobenzene, ACS reagent, >=99.5%; NCGC00091678-01; NCGC00091678-02; NCGC00258775-01; 68411-45-0; AN-42914; BBV-46875843; CAS-108-90-7; KB-76052; OR000352; OR204438; OR260870; OR260871; OR327460; SC-22605; ZB015093; Chlorobenzene, SAJ first grade, >=99.0%; TR-002006; C1948; Chlorobenzene [UN1134] [Flammable liquid]; Chlorobenzene, ACS, 99.5% min. 500ml; FT-0615503; FT-0623633; FT-0652436; FT-0657623; S0645; ST50214500; X5840; Chlorobenzene [UN1134] [Flammable liquid]; Chlorobenzene, SAJ special grade, >=99.5%; 5773-EP2269986A1; 5773-EP2269990A1; 5773-EP2269995A1; 5773-EP2270004A1; 5773-EP2270101A1; 5773-EP2270113A1; 5773-EP2272813A2; 5773-EP2272832A1; 5773-EP2272849A1; 5773-EP2272935A1; 5773-EP2274983A1; 5773-EP2275395A2; 5773-EP2275403A1; 5773-EP2275407A1; 5773-EP2275409A1; 5773-EP2275411A2; 5773-EP2275469A1; 5773-EP2279750A1; 5773-EP2280001A1; 5773-EP2280005A1; 5773-EP2281817A1; 5773-EP2281821A1; 5773-EP2284165A1; 5773-EP2284174A1; 5773-EP2286811A1; 5773-EP2287155A1; 5773-EP2287167A1; 5773-EP2287940A1; 5773-EP2289509A2; 5773-EP2289868A1; 5773-EP2289884A1; 5773-EP2289890A1; 5773-EP2289965A1; 5773-EP2292592A1; 5773-EP2292597A1; 5773-EP2292606A1; 5773-EP2295414A1; 5773-EP2295425A1; 5773-EP2295426A1; 5773-EP2295427A1; 5773-EP2298729A1; 5773-EP2298735A1; 5773-EP2298745A1; 5773-EP2298746A1; 5773-EP2298755A1; 5773-EP2298756A1; 5773-EP2298763A1; 5773-EP2298768A1; 5773-EP2298770A1; 5773-EP2298828A1; 5773-EP2301918A1; 5773-EP2301924A1; 5773-EP2301934A1; 5773-EP2301983A1; 5773-EP2305649A1; 5773-EP2305658A1; 5773-EP2305667A2; 5773-EP2305673A1; 5773-EP2305675A1; 5773-EP2305682A1; 5773-EP2308838A1; 5773-EP2308849A1; 5773-EP2308850A1; 5773-EP2308857A1; 5773-EP2308879A1; 5773-EP2308882A1; 5773-EP2308926A1; 5773-EP2309564A1; 5773-EP2309584A1; 5773-EP2311804A2; 5773-EP2311808A1; 5773-EP2311809A1; 5773-EP2311811A1; 5773-EP2311813A1; 5773-EP2311829A1; 5773-EP2311834A1; 5773-EP2314558A1; 5773-EP2314574A1; 5773-EP2314577A1; 5773-EP2314581A1; 5773-EP2371808A1; 5773-EP2371831A1; 5773-EP2374783A1; 5773-EP2374895A1; 5773-EP2377610A2; 5773-EP2377611A2; 5773-EP2377841A1; 5773-EP2380568A1; C06990; Chlorobenzene, anhydrous, ZerO2(TM), 99.8%; Chlorobenzene, UV HPLC spectroscopic, 99.5%; 37376-EP2311802A1; 37376-EP2311803A1; 77825-EP2272846A1; 77825-EP2277868A1; 77825-EP2277869A1; 77825-EP2277870A1; 77825-EP2284166A1; 77825-EP2292608A1; 77825-EP2295436A1; 77825-EP2298749A1; 77825-EP2298769A1; 77825-EP2308866A1; 77825-EP2371806A1; 77825-EP2371807A1; 77825-EP2374784A1; 77825-EP2374785A1; 152544-EP2269986A1; 152544-EP2289896A1; 152544-EP2289897A1; 152544-EP2371831A1; A801940; I01-1941; F0001-0183; InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5; Chlorobenzene, puriss. p.a., ACS reagent, >=99.5% (GC); Chlorobenzene, pharmaceutical secondary standard; traceable to USP; CHLOROBENZENE,99.5%,EXTRA DRY OVER MOLECULAR SIEVE,ACROSEAL(R); Chlorobenzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC); 50717-45-8; 8CL
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 = 41252
NWOutput = Link to NWChem Output (download)
Datafiles:
image_resset: api/image_reset/41252
Calculation performed by arrow1
Numbers of cpus used for calculation = 32
Calculation walltime = 9937.100000 seconds (0 days 2 hours 45 minutes 37 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 41252
iupac = chlorobenzene
mformula = C6Cl1H5
inchi = InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
inchikey = MVPPADPHJFYWMZ-UHFFFAOYSA-N
esmiles = Clc1ccccc1 theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}
calculation_type = ovc
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -690.809931 Hartrees
enthalpy correct.= 0.097400 Hartrees
entropy = 76.117 cal/mol-K
solvation energy = -1.855 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.195 kcal/mol
Honig cavity dispersion = 6.676 kcal/mol
ASA solvent accesible surface area = 267.021 Angstrom2
ASA solvent accesible volume = 256.084 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 12
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.38814
2 Stretch C1 C6 1.38814
3 Stretch C1 Cl12 1.75988
4 Stretch C2 C3 1.39095
5 Stretch C2 H7 1.07965
6 Stretch C3 C4 1.39090
7 Stretch C3 H8 1.08132
8 Stretch C4 C5 1.39090
9 Stretch C4 H9 1.08089
10 Stretch C5 C6 1.39095
11 Stretch C5 H10 1.08132
12 Stretch C6 H11 1.07965
13 Bend C2 C1 C6 121.41671
14 Bend C2 C1 Cl12 119.29160
15 Bend C6 C1 Cl12 119.29169
16 Bend C1 C2 C3 118.97307
17 Bend C1 C2 H7 120.07376
18 Bend C3 C2 H7 120.95318
19 Bend C2 C3 C4 120.45304
20 Bend C2 C3 H8 119.33431
21 Bend C4 C3 H8 120.21264
22 Bend C3 C4 C5 119.73102
23 Bend C3 C4 H9 120.13450
24 Bend C5 C4 H9 120.13447
25 Bend C4 C5 C6 120.45307
26 Bend C4 C5 H10 120.21266
27 Bend C6 C5 H10 119.33427
28 Bend C1 C6 C5 118.97308
29 Bend C1 C6 H11 120.07376
30 Bend C5 C6 H11 120.95316
31 Dihedral C1 C2 C3 C4 0.00045
32 Dihedral C1 C2 C3 H8 -179.99954
33 Dihedral C1 C6 C5 C4 -0.00026
34 Dihedral C1 C6 C5 H10 179.99960
35 Dihedral C2 C1 C6 C5 0.00069
36 Dihedral C2 C1 C6 H11 -179.99930
37 Dihedral C2 C3 C4 C5 -0.00003
38 Dihedral C2 C3 C4 H9 -179.99957
39 Dihedral C3 C2 C1 C6 -0.00079
40 Dihedral C3 C2 C1 Cl12 179.99867
41 Dihedral C3 C4 C5 C6 -0.00007
42 Dihedral C3 C4 C5 H10 -179.99992
43 Dihedral C4 C3 C2 H7 179.99979
44 Dihedral C4 C5 C6 H11 179.99973
45 Dihedral C5 C4 C3 H8 179.99996
46 Dihedral C5 C6 C1 Cl12 -179.99877
47 Dihedral C6 C1 C2 H7 179.99987
48 Dihedral C6 C5 C4 H9 179.99947
49 Dihedral H7 C2 C1 Cl12 -0.00068
50 Dihedral H7 C2 C3 H8 -0.00020
51 Dihedral H8 C3 C4 H9 0.00042
52 Dihedral H9 C4 C5 H10 -0.00039
53 Dihedral H10 C5 C6 H11 -0.00041
54 Dihedral H11 C6 C1 Cl12 0.00125
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 41252
iupac = chlorobenzene
mformula = C6Cl1H5
InChI = InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
smiles = Clc1ccccc1
esmiles = Clc1ccccc1 theory{ccsd(t)} xc{unknown} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} theory_base{dft} xc_base{b3lyp} basis_base{6-311++G(2d,2p)}
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.39 eV
----------
--- -- ---
-- -- -- -
---- ----
----------
--- -- ---
--- -- ---
8 - - - -
6 - - - -
--- -- ---
- - - - --
---- ----
--- -- --- LUMO= 1.01 eV
HOMO= -9.22 eV ++++ ++++
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++ ++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-32.43 eV ++++++++++
spin eig occ ---------------------------- restricted -32.43 2.00 restricted -30.45 2.00 restricted -28.18 2.00 restricted -27.23 2.00 restricted -23.11 2.00 restricted -22.40 2.00 restricted -19.46 2.00 restricted -17.72 2.00 restricted -17.68 2.00 restricted -16.52 2.00 restricted -16.07 2.00 restricted -14.81 2.00 restricted -14.14 2.00 restricted -13.95 2.00 restricted -12.77 2.00 restricted -12.38 2.00 restricted -9.61 2.00 restricted -9.22 2.00 restricted 1.01 0.00 restricted 1.27 0.00 restricted 1.44 0.00 restricted 1.86 0.00 restricted 2.08 0.00 restricted 2.56 0.00 restricted 2.64 0.00 restricted 2.78 0.00 restricted 3.31 0.00 restricted 3.38 0.00 restricted 3.97 0.00 restricted 3.97 0.00 restricted 4.17 0.00 restricted 4.48 0.00 restricted 4.61 0.00 restricted 4.82 0.00 restricted 4.96 0.00 restricted 5.07 0.00 restricted 5.07 0.00 restricted 5.41 0.00 restricted 5.51 0.00 restricted 5.62 0.00 restricted 5.68 0.00 restricted 5.68 0.00 restricted 6.04 0.00 restricted 6.13 0.00 restricted 6.24 0.00 restricted 6.50 0.00 restricted 6.56 0.00 restricted 7.17 0.00 restricted 7.35 0.00 restricted 7.59 0.00 restricted 7.96 0.00 restricted 8.68 0.00 restricted 9.20 0.00 restricted 9.52 0.00 restricted 10.55 0.00 restricted 10.70 0.00 restricted 10.90 0.00 restricted 11.03 0.00 restricted 12.51 0.00 restricted 12.57 0.00 restricted 12.85 0.00 restricted 12.99 0.00 restricted 14.39 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 36 Total number of negative frequencies = 0 Number of lowest frequencies = 5 (frequency threshold = 500 ) Exact dos norm = 30.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 29.99 5.00 30.00 50.00 30.00 5.00 30.00 100.00 29.97 4.97 30.00 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 = 57.093 kcal/mol ( 0.090984) vibrational contribution to enthalpy correction = 58.750 kcal/mol ( 0.093625) vibrational contribution to Entropy = 8.319 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 = 0.093626 kcal/mol ( 58.751 kcal/mol)
- model vibrational DOS enthalpy correction = 0.093635 kcal/mol ( 58.757 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.327 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 8.336 cal/mol-k)
- original gas Energy = -690.809931 (-433489.773 kcal/mol)
- original gas Enthalpy = -690.712531 (-433428.654 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -690.712530 (-433428.653 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -690.712521 (-433428.647 kcal/mol, delta= 0.007)
- original gas Entropy = 0.000121 ( 76.117 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000121 ( 76.125 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000121 ( 76.134 cal/mol-k,delta= 0.017)
- original gas Free Energy = -690.748697 (-433451.348 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -690.748699 (-433451.349 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -690.748694 (-433451.346 kcal/mol, delta= 0.001)
- original sol Free Energy = -690.751653 (-433453.203 kcal/mol)
- unadjusted DOS sol Free Energy = -690.751655 (-433453.204 kcal/mol)
- model DOS sol Free Energy = -690.751650 (-433453.201 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.093655 kcal/mol ( 58.769 kcal/mol)
- model vibrational DOS enthalpy correction = 0.093655 kcal/mol ( 58.769 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.523 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.524 cal/mol-k)
- original gas Energy = -690.809931 (-433489.773 kcal/mol)
- original gas Enthalpy = -690.712531 (-433428.654 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -690.712501 (-433428.635 kcal/mol, delta= 0.019)
- model DOS gas Enthalpy = -690.712501 (-433428.635 kcal/mol, delta= 0.019)
- original gas Entropy = 0.000121 ( 76.117 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.321 cal/mol-k,delta= 0.204)
- model DOS gas Entropy = 0.000122 ( 76.322 cal/mol-k,delta= 0.205)
- original gas Free Energy = -690.748697 (-433451.348 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -690.748764 (-433451.390 kcal/mol, delta= -0.042)
- model DOS gas Free Energy = -690.748764 (-433451.390 kcal/mol, delta= -0.042)
- original sol Free Energy = -690.751653 (-433453.203 kcal/mol)
- unadjusted DOS sol Free Energy = -690.751720 (-433453.245 kcal/mol)
- model DOS sol Free Energy = -690.751720 (-433453.245 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.093719 kcal/mol ( 58.810 kcal/mol)
- model vibrational DOS enthalpy correction = 0.093756 kcal/mol ( 58.833 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.111 cal/mol-k)
- model vibrational DOS Entropy = 0.000015 ( 9.153 cal/mol-k)
- original gas Energy = -690.809931 (-433489.773 kcal/mol)
- original gas Enthalpy = -690.712531 (-433428.654 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -690.712437 (-433428.594 kcal/mol, delta= 0.059)
- model DOS gas Enthalpy = -690.712400 (-433428.571 kcal/mol, delta= 0.082)
- original gas Entropy = 0.000121 ( 76.117 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000123 ( 76.909 cal/mol-k,delta= 0.792)
- model DOS gas Entropy = 0.000123 ( 76.951 cal/mol-k,delta= 0.834)
- original gas Free Energy = -690.748697 (-433451.348 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -690.748979 (-433451.525 kcal/mol, delta= -0.177)
- model DOS gas Free Energy = -690.748962 (-433451.514 kcal/mol, delta= -0.166)
- original sol Free Energy = -690.751653 (-433453.203 kcal/mol)
- unadjusted DOS sol Free Energy = -690.751935 (-433453.380 kcal/mol)
- model DOS sol Free Energy = -690.751918 (-433453.369 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.106
2 0.000 0.002
3 0.000 0.656
4 0.000 0.313
5 0.000 1.585
6 0.000 0.843
7 189.550 0.333
8 296.270 0.091
9 414.670 9.418
10 422.630 0.000
11 486.440 12.409
12 634.690 0.071
13 705.140 29.344
14 716.450 34.462
15 760.150 80.787
16 848.120 0.000
17 924.910 3.697
18 986.870 0.000
19 1002.900 0.090
20 1022.830 2.607
21 1047.000 18.189
22 1105.810 34.322
23 1113.650 10.381
24 1183.120 0.011
25 1198.550 0.423
26 1319.430 0.116
27 1348.430 0.124
28 1475.270 7.317
29 1517.340 77.474
30 1621.920 20.727
31 1625.430 3.841
32 3170.230 0.921
33 3184.650 1.633
34 3203.200 3.325
35 3208.050 1.456
36 3222.830 2.925
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = MVPPADPHJFYWMZ-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19963 -62.519 -59.952 -58.125 31.100 -27.025 AB + C --> AC + B "Clc1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
19811 -1.071 0.070 0.161 -3.388 -3.227 AB + CD --> AD + BC "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
18639 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18638 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18637 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
18636 18.780 17.971 16.970 0.121 17.091 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Clc1ccccc1 + OCl"
16894 17.304 10.962 12.438 0.000 12.438 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
16773 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16772 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16771 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16770 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16766 16.485 10.382 12.010 0.000 12.010 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
16757 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16756 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16755 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16754 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16522 1.591 1.068 2.215 0.000 2.215 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
15672 -62.519 -59.952 -58.125 31.200 -26.925 AB + C --> AC + B "Clc1ccccc1 solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD} --> Oc1ccccc1 solvation_type{COSMO-SMD} + [Cl-] solvation_type{COSMO-SMD}"
14736 -57.999 -55.447 -53.606 14.171 -39.435 AB + C --> AC + B "Clc1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14663 -38.532 -38.006 -37.715 30.770 -6.946 AB + C --> AC + B "Clc1ccccc1 + [F-] --> Fc1ccccc1 + [Cl-]"
13018 19.032 19.573 20.684 0.331 21.016 AB + CD --> AD + BC "Clc1ccccc1 + Clc1ccccc1 --> c2ccc(c1ccccc1)cc2 + ClCl"
11199 0.495 -0.479 0.553 0.442 0.994 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
8954 -46.098 -45.969 -38.907 0.000 -38.907 AB + C --> ACB "Clc1ccccc1 theory{pspw4} + [Mg] theory{pspw4} --> c1ccccc1[Mg]Cl theory{pspw4}"
8951 -583.337 -583.390 -577.451 285.030 -95.221 AB + C --> ACB "Clc1ccccc1 + [Mg+2] + 2 SHE --> c1ccccc1[Mg]Cl"
8006 0.496 -0.469 0.598 0.613 1.211 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
7450 0.358 -0.617 0.405 0.584 0.989 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
7037 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7036 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7035 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7034 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7033 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7032 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7031 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7030 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7029 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7028 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7027 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7026 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
5014 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5013 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5012 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5011 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
4917 17.304 10.943 12.419 0.000 12.419 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
4912 16.485 10.363 11.991 0.000 11.991 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
4882 1.591 1.087 2.234 0.000 2.234 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
4798 -16.636 -14.563 -1.897 0.000 -1.897 AB + CD --> CABD "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
4797 -16.636 -14.563 -1.897 0.000 -1.897 AB + CD --> CABD "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
4787 39.390 38.020 34.954 0.000 34.954 AB + C --> AC + B "O=Nc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [N-]=O theory{pspw4}"
4786 -54.193 -51.410 -49.448 0.000 -49.448 AB + C --> AC + B "Clc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4}"
3229 -16.640 -14.446 -1.723 0.000 -1.723 AB + CD --> CABD "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
3044 12.242 9.683 5.444 14.836 20.279 AB + C --> AC + B "O=N(=O)c1ccccc1 + [Cl-] --> Clc1ccccc1 + O=N[O-]"
2787 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2786 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2785 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2784 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2710 -22.120 -20.750 -19.553 -8.586 -28.139 AB + C --> AC + B "Clc1ccccc1 + [SH-] --> Sc1ccccc1 + [Cl-]"
2679 21.213 21.030 20.823 0.000 20.823 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Clc1ccccc1 theory{pspw} + OO theory{pspw}"
2676 0.114 -0.884 0.125 0.573 0.698 AB + CD --> AD + BC "Clc1ccccc1 + O --> Oc1ccccc1 + Cl"
2586 39.394 37.903 34.780 0.000 34.780 AB + C --> AC + B "O=Nc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [N-]=O theory{pspw4}"
2585 69.444 67.751 65.136 11.935 77.071 AB + C --> AC + B "O=Nc1ccccc1 + [Cl-] --> Clc1ccccc1 + [N-]=O"
2402 0.358 -0.615 0.406 0.543 0.950 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
2336 1.666 1.132 2.117 0.000 2.117 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
2327 16.488 10.245 11.817 0.000 11.817 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
2305 1.587 1.053 2.158 0.000 2.158 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
2214 0.496 -0.467 0.600 0.563 1.163 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
2177 1.587 1.205 2.408 0.000 2.408 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
2176 0.239 -0.020 0.984 0.403 1.387 AB + CD --> AD + BC "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
2133 -2.618 -3.742 -2.463 -2.093 -4.556 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
2118 -1.071 0.070 0.161 -3.428 -3.267 AB + CD --> AD + BC "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
1810 1.553 0.969 1.952 0.000 1.952 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
1674 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1673 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1672 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1671 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1586 -2.618 -3.742 -2.463 -2.093 -4.556 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
1577 1.553 0.969 1.952 0.000 1.952 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
1533 -57.999 -55.447 -53.606 14.251 -39.354 AB + C --> AC + B "Clc1ccccc1 theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> Oc1ccccc1 theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1525 1.587 1.053 2.158 0.000 2.158 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
1493 0.358 -0.615 0.406 0.543 0.950 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
1492 1.666 1.132 2.117 0.000 2.117 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
1465 0.239 -0.020 0.984 0.403 1.387 AB + CD --> AD + BC "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
1464 0.114 -0.884 0.125 0.573 0.698 AB + CD --> AD + BC "Clc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + Cl xc{b3lyp}"
1463 0.496 -0.467 0.600 0.563 1.163 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
1462 1.587 1.205 2.408 0.000 2.408 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
1144 17.300 11.060 12.593 0.000 12.593 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
1142 16.488 10.245 11.817 0.000 11.817 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
1056 -426.097 -420.887 -421.859 178.182 -46.477 AB + C --> AC + B "chlorobenzene + 2 SHE + proton --> benzene + chloride"
484 -54.197 -51.292 -49.274 0.000 -49.274 AB + C --> AC + B "Clc1ccccc1 theory{pspw4} + [OH-] theory{pspw4} --> Oc1ccccc1 theory{pspw4} + [Cl-] theory{pspw4}"
478 -1.071 0.070 0.161 -3.428 -3.266 AB + CD --> AD + BC "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
465 -1.775 -1.569 -0.972 -1.915 -2.887 AB + CD --> AD + BC "Clc1ccccc1 + S --> Sc1ccccc1 + Cl"
449 -62.519 -59.963 -58.147 13.961 -44.186 AB + C --> AC + B "Clc1ccccc1 + [OH-] --> Oc1ccccc1 + [Cl-]"
426 21.213 21.030 20.823 0.000 20.823 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Clc1ccccc1 theory{pspw} + OO theory{pspw}"
326 -2.616 -3.737 -2.459 -2.123 -4.582 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
325 -80.653 -76.669 -73.494 -7.306 -80.800 AB + C --> AC + B "[NH2-] + Clc1ccccc1 --> Nc1ccccc1 + [Cl-]"
320 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
299 -16.640 -14.446 -1.723 0.000 -1.723 AB + CD --> CABD "Clc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1Cl theory{pspw4}"
281 -26.038 -27.960 -27.123 -2.602 -29.726 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Clc1ccccc1 + Cl"
229 12.242 9.683 5.444 14.826 20.270 AB + C --> AC + B "O=N(=O)c1ccccc1 + [Cl-] --> Clc1ccccc1 + O=N[O-]"
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.