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 = OCl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 39651
Use id=% instead of esmiles to print other entries.
mformula = Cl1H1O1
iupac = hypochlorous acid
PubChem = 24341
PubChem LCSS = 24341
cas = 7790-92-3
kegg = C19697
synonyms = HYPOCHLOROUS ACID; 7790-92-3; HClO; HOCl; hypochloric acid; UNII-712K4CDC10; EINECS 232-232-5; CHEBI:24757; chloranol; ClHO; 13770-22-4; hydroxychloride; oxylchloride; chloro-alcohol; hypochlorousacid; oxyl chloride; hydroxidochlorine; Hydroxy chloride; Chlorine hydroxide; Chlor(I)-saeure; hypochlorige Saeure; Hydrogen hypochlorite; (3H)hypochlorous acid; [ClOH]; AC1L2NDD; AC1Q3VFS; CHEMBL1616046; DTXSID3036737; CTK2H8340; QWPPOHNGKGFGJK-UHFFFAOYSA-N; 712K4CDC10; IN003094; IN003099; LS-77540; FT-0695042; Y1732; C19697; 14333-29-0; 26190-92-1
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 = 39651
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-12-15-8:55:39 (download)
homo-restricted.cube-2016-12-15-8:55:39 (download)
mo_orbital_nwchemarrows-orbital.out-545395-2019-8-7-21:37:2 (download)
image_resset: api/image_reset/39651
Calculation performed by gorgon
Numbers of cpus used for calculation = 1
Calculation walltime = 372.200000 seconds (0 days 0 hours 6 minutes 12 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 39651
iupac = hypochlorous acid
mformula = Cl1H1O1
inchi = InChI=1S/ClHO/c1-2/h2H
inchikey = QWPPOHNGKGFGJK-UHFFFAOYSA-N
esmiles = OCl 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 = -536.016914 Hartrees
enthalpy correct.= 0.017016 Hartrees
entropy = 56.521 cal/mol-K
solvation energy = -5.365 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.635 kcal/mol
Honig cavity dispersion = 3.877 kcal/mol
ASA solvent accesible surface area = 155.071 Angstrom2
ASA solvent accesible volume = 154.300 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 3
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 Cl2 1.71986
2 Stretch O1 H3 0.96678
3 Bend Cl2 O1 H3 102.80434
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 39651
iupac = hypochlorous acid
mformula = Cl1H1O1
InChI = InChI=1S/ClHO/c1-2/h2H
smiles = OCl
esmiles = OCl 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
---------- 14.49 eV
--- -- ---
--- -- ---
---- ----
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----------
---- ----
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----------
---- ----
----------
----------
---------- LUMO= -2.58 eV
HOMO= -8.19 eV ++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-29.25 eV ++++++++++
spin eig occ ---------------------------- restricted -29.25 2.00 restricted -22.11 2.00 restricted -14.65 2.00 restricted -12.44 2.00 restricted -11.46 2.00 restricted -9.06 2.00 restricted -8.19 2.00 restricted -2.58 0.00 restricted 0.05 0.00 restricted 1.35 0.00 restricted 1.79 0.00 restricted 1.88 0.00 restricted 2.64 0.00 restricted 3.94 0.00 restricted 4.50 0.00 restricted 4.70 0.00 restricted 5.43 0.00 restricted 7.53 0.00 restricted 10.68 0.00 restricted 11.17 0.00 restricted 11.50 0.00 restricted 11.62 0.00 restricted 12.07 0.00 restricted 12.36 0.00 restricted 12.61 0.00 restricted 12.98 0.00 restricted 14.49 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 9 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 3.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 3.00 0.00 3.00 50.00 3.00 0.00 3.00 100.00 3.00 0.00 3.00 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 = 8.235 kcal/mol ( 0.013124) vibrational contribution to enthalpy correction = 8.309 kcal/mol ( 0.013241) vibrational contribution to Entropy = 0.313 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 = 0.013241 kcal/mol ( 8.309 kcal/mol)
- model vibrational DOS enthalpy correction = 0.013241 kcal/mol ( 8.309 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.314 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.314 cal/mol-k)
- original gas Energy = -536.016914 (-336355.689 kcal/mol)
- original gas Enthalpy = -535.999898 (-336345.012 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -535.999898 (-336345.011 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -535.999898 (-336345.011 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000090 ( 56.521 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.521 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000090 ( 56.521 cal/mol-k,delta= 0.000)
- original gas Free Energy = -536.026753 (-336361.863 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -536.026753 (-336361.863 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -536.026753 (-336361.863 kcal/mol, delta= -0.000)
- original sol Free Energy = -536.035302 (-336367.228 kcal/mol)
- unadjusted DOS sol Free Energy = -536.035302 (-336367.228 kcal/mol)
- model DOS sol Free Energy = -536.035302 (-336367.228 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.013243 kcal/mol ( 8.310 kcal/mol)
- model vibrational DOS enthalpy correction = 0.013243 kcal/mol ( 8.310 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.319 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.319 cal/mol-k)
- original gas Energy = -536.016914 (-336355.689 kcal/mol)
- original gas Enthalpy = -535.999898 (-336345.012 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -535.999896 (-336345.010 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -535.999896 (-336345.010 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000090 ( 56.521 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.527 cal/mol-k,delta= 0.006)
- model DOS gas Entropy = 0.000090 ( 56.527 cal/mol-k,delta= 0.006)
- original gas Free Energy = -536.026753 (-336361.863 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -536.026754 (-336361.864 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -536.026754 (-336361.864 kcal/mol, delta= -0.001)
- original sol Free Energy = -536.035302 (-336367.228 kcal/mol)
- unadjusted DOS sol Free Energy = -536.035303 (-336367.229 kcal/mol)
- model DOS sol Free Energy = -536.035303 (-336367.229 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.013248 kcal/mol ( 8.314 kcal/mol)
- model vibrational DOS enthalpy correction = 0.013248 kcal/mol ( 8.314 kcal/mol)
- vibrational DOS Entropy = 0.000001 ( 0.337 cal/mol-k)
- model vibrational DOS Entropy = 0.000001 ( 0.337 cal/mol-k)
- original gas Energy = -536.016914 (-336355.689 kcal/mol)
- original gas Enthalpy = -535.999898 (-336345.012 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -535.999891 (-336345.007 kcal/mol, delta= 0.005)
- model DOS gas Enthalpy = -535.999891 (-336345.007 kcal/mol, delta= 0.005)
- original gas Entropy = 0.000090 ( 56.521 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000090 ( 56.545 cal/mol-k,delta= 0.024)
- model DOS gas Entropy = 0.000090 ( 56.545 cal/mol-k,delta= 0.024)
- original gas Free Energy = -536.026753 (-336361.863 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -536.026757 (-336361.866 kcal/mol, delta= -0.003)
- model DOS gas Free Energy = -536.026757 (-336361.866 kcal/mol, delta= -0.003)
- original sol Free Energy = -536.035302 (-336367.228 kcal/mol)
- unadjusted DOS sol Free Energy = -536.035306 (-336367.231 kcal/mol)
- model DOS sol Free Energy = -536.035306 (-336367.231 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 39.338
2 -0.000 0.555
3 -0.000 3.609
4 -0.000 0.011
5 -0.000 0.333
6 0.000 0.101
7 721.500 2.413
8 1262.860 14.772
9 3779.130 28.868
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = QWPPOHNGKGFGJK-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20969 -37.801 -38.130 -37.223 -1.996 -39.219 AB + CD --> AD + BC "ClCCl + OCl --> ClC(Cl)Cl + O"
20614 27.410 27.192 26.990 0.633 27.623 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
20563 -32.873 -33.642 -32.519 -1.603 -34.122 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
20480 20.107 19.156 18.298 0.444 18.743 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
20479 20.107 19.156 18.298 0.444 18.743 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
20478 20.107 19.156 18.298 0.444 18.743 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
20477 20.107 19.156 18.298 0.444 18.743 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
20306 -40.553 -41.128 -40.314 0.000 -40.314 AB + CD --> AD + BC "O=C1C=C(Cl)C=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=C(Cl)C=CC1Cl theory{pspw4} + O theory{pspw4}"
20304 -52.871 -50.906 -41.075 -2.982 -44.057 AB + CD --> AD + BC "O=C1C=CC=CC1Cl + OCl --> O=C(O)C=CC=CC(Cl)Cl"
19296 29.977 29.758 29.554 0.593 30.147 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
18669 -3.674 -4.485 -4.115 0.000 -4.115 AB + CD --> AD + BC "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
18668 -3.674 -4.485 -4.115 0.000 -4.115 AB + CD --> AD + BC "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
18667 -3.674 -4.485 -4.115 0.000 -4.115 AB + CD --> AD + BC "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
18666 -3.674 -4.485 -4.115 0.000 -4.115 AB + CD --> AD + BC "2 OCl theory{pspw4} --> ClOCl theory{pspw4} + water theory{pspw4}"
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"
18582 -576752.573 -576763.807 -576769.194 8.192 -576761.002 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
18581 -576752.573 -576763.807 -576769.194 8.192 -576761.002 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
18580 -576752.573 -576763.807 -576769.194 8.192 -576761.002 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
18579 -576752.573 -576763.807 -576769.194 8.192 -576761.002 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
17323 38.344 37.994 35.733 -0.334 35.399 AB + C --> AC + B "Cl\C=C\Cl + [OH] --> ClC=[CH] + ClO"
17321 9.878 9.569 5.715 4.166 9.881 AB + C --> AC + B "Cl(Cl)C=C/Cl + [OH] --> Cl(Cl)C=[CH] + ClO"
17320 38.517 38.110 35.778 0.239 36.017 AB + C --> AC + B "Cl\C=C/Cl + [OH] --> ClC=[CH] + ClO"
17319 36.253 36.991 34.485 0.250 34.735 AB + C --> AC + B "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> Cl/[C]=C\Cl xc{m06-2x} + OCl xc{m06-2x}"
17318 35.814 36.502 33.969 0.182 34.151 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> Cl/[C]=C\Cl xc{pbe0} + OCl xc{pbe0}"
17317 29.326 29.930 27.371 0.056 27.426 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> Cl/[C]=C\Cl xc{pbe} + OCl xc{pbe}"
17316 41.658 41.667 39.331 0.065 39.396 AB + C --> AC + B "ClC=C(Cl)Cl xc{m06-2x} + [OH] xc{m06-2x} --> ClC(=[CH])Cl xc{m06-2x} + OCl xc{m06-2x}"
17315 42.286 42.164 39.826 -0.025 39.801 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe0} + [OH] xc{pbe0} --> ClC(=[CH])Cl xc{pbe0} + OCl xc{pbe0}"
17314 36.195 35.908 33.499 -0.073 33.427 AB + C --> AC + B "ClC=C(Cl)Cl xc{pbe} + [OH] xc{pbe} --> ClC(=[CH])Cl xc{pbe} + OCl xc{pbe}"
17313 32.227 32.836 30.270 0.184 30.454 AB + C --> AC + B "ClC=C(Cl)Cl + [OH] --> Cl/[C]=C\Cl + OCl"
17312 38.745 38.501 36.120 -0.004 36.116 AB + C --> AC + B "ClC=C(Cl)Cl + [OH] --> ClC(=[CH])Cl + OCl"
17184 20.107 19.114 18.562 0.214 18.776 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
17183 20.107 19.114 18.562 0.214 18.776 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
17182 20.107 19.114 18.562 0.214 18.776 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
17181 20.107 19.114 18.562 0.214 18.776 AB + CD --> AD + BC "Cc1c(N(=O)=O)cc(O)cc1N(=O)=O + ClCl --> Cc1c(N(=O)=O)cc(Cl)cc1N(=O)=O + OCl"
16743 27.667 27.455 27.255 0.613 27.868 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
15542 -35.233 -35.564 -34.659 -2.036 -36.695 AB + CD --> AD + BC "ClCCl + OCl --> ClC(Cl)Cl + O"
15513 29.977 29.760 29.554 0.692 30.246 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
15471 -35.441 -36.207 -35.083 -1.563 -36.646 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
12674 -45.287 -45.312 -44.477 -2.267 -46.744 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
11664 -44.759 -44.803 -44.044 -3.186 -47.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
11071 1419.785 1309.903 1324.077 0.434 1324.510 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
11069 1426.772 1313.357 1327.189 0.863 1328.052 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
7987 -45.288 -45.322 -44.523 -2.438 -46.961 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
7940 27.411 27.180 26.974 0.662 27.635 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
7917 -44.759 -44.813 -44.090 -3.358 -47.447 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
7776 -47.993 -48.067 -47.215 -2.427 -49.643 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
7523 -47.483 -47.604 -46.826 -3.326 -50.151 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
7457 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7456 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7455 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7454 0.648 0.024 0.491 1.598 2.089 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
7261 -37.620 -37.698 -36.764 -2.214 -38.977 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
7226 -39.825 -39.877 -38.944 -2.439 -41.383 AB + CD --> AD + BC "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
5041 -38.033 -38.989 -37.854 0.000 -37.854 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
5040 -42.607 -43.099 -42.132 0.000 -42.132 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
5037 -41.809 -42.459 -41.488 0.000 -41.488 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
5033 -40.553 -41.142 -40.353 0.000 -40.353 AB + CD --> AD + BC "O=C1C=C(Cl)C=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=C(Cl)C=CC1Cl theory{pspw4} + O theory{pspw4}"
4957 -38.241 -39.234 -37.872 0.000 -37.872 AB + CD --> AD + BC "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
4956 -41.188 -42.337 -41.161 0.000 -41.161 AB + CD --> AD + BC "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)(Cl)C(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
4945 -41.939 -42.483 -41.463 0.000 -41.463 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
4936 -43.322 -43.810 -42.472 0.000 -42.472 AB + CD --> AD + BC "OC1C=CC=CC1(Cl)Cl theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
4931 -43.116 -43.904 -43.160 0.000 -43.160 AB + CD --> AD + BC "O=C1C=CC=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
4855 -40.993 -41.163 -40.169 -2.724 -42.893 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C=C(Cl)C(Cl)=CC1Cl + O"
4808 -41.619 -41.748 -40.869 -2.824 -43.694 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C(Cl)=CC(Cl)=CC1Cl + O"
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}"
4516 -45.288 -45.324 -44.525 -2.388 -46.913 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
4515 -47.483 -47.606 -46.827 -3.285 -50.112 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
4514 -44.759 -44.815 -44.092 -3.307 -47.399 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
4513 -47.382 -47.784 -46.999 -3.273 -50.272 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
4512 -48.402 -48.474 -47.740 -3.287 -51.027 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
4511 -49.015 -49.038 -48.233 -2.328 -50.561 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1cccc(Cl)c1 xc{lda} + O xc{lda}"
4508 -18.223 -16.287 -3.792 0.000 -3.792 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
4507 -18.223 -16.287 -3.792 0.000 -3.792 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
4506 -43.563 -44.355 -43.678 0.000 -43.678 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
4501 -9.926 -8.716 2.216 0.000 2.216 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> OC=CC(O)=CC=CCl theory{pspw}"
4499 -43.673 -44.277 -43.198 0.000 -43.198 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
4494 -48.991 -49.150 -48.377 -3.516 -51.892 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
4493 -49.401 -49.605 -48.775 -2.478 -51.252 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1cccc(Cl)c1 theory{ccsd(t)} + O theory{ccsd(t)}"
4492 -50.784 -50.800 -49.767 -0.819 -50.586 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + O theory{ccsd(t)}"
4487 -10.740 -9.353 -0.500 -0.052 -0.552 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=C(O)C=CC=CCl"
4486 -19.855 -17.415 -5.483 -0.605 -6.088 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(Cl)C(O)C=C1"
4485 -18.968 -17.158 -5.019 0.863 -4.157 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1(O)C=CC=CC1Cl"
4428 -53.566 -53.770 -52.940 -2.478 -55.417 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1cccc(Cl)c1 theory{mp2} + O theory{mp2}"
4309 -41.516 -42.189 -41.427 0.000 -41.427 AB + CD --> AD + BC "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
4308 -41.960 -42.569 -41.701 0.000 -41.701 AB + CD --> AD + BC "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
4304 -47.904 -48.237 -47.387 -3.025 -50.412 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1cccc(Cl)c1 xc{m06-2x} + O xc{m06-2x}"
4300 -53.048 -53.208 -52.434 -3.516 -55.950 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
4297 -47.993 -48.069 -47.217 -2.387 -49.603 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
4282 -44.277 -45.028 -44.027 0.000 -44.027 AB + CD --> AD + BC "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C=C(Cl)C1Cl theory{pspw4} + O 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}"
3199 -39.281 -37.502 -26.952 0.000 -26.952 AB + CD --> AD + BC "C1CCCC1 theory{pspw4} + OCl theory{pspw4} --> OCCCCCCl theory{pspw4}"
3043 -17.776 -15.537 -3.750 -0.665 -4.415 AB + CD --> CABD "c1ccccc1 + OCl --> C=1[C]([C](C=CC=1)([H])Cl)([H])O"
2793 -37.800 -38.144 -37.239 -2.066 -39.305 AB + CD --> AD + BC "ClCCl + OCl --> ClC(Cl)Cl + O"
2780 -41.709 -40.863 -40.476 -4.708 -45.184 AB + CD --> AD + BC "OCl + C --> O + CCl"
2779 -44.283 -44.447 -43.648 -3.355 -47.003 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
2778 -44.735 -44.943 -44.087 -2.317 -46.404 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1cccc(Cl)c1 + O"
2753 -16.036 -14.800 -5.709 -0.858 -6.568 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC(O)=CC=CC=CCl"
2752 -9.517 -8.151 1.438 -2.374 -0.936 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC(O)=CC=CCl"
2751 -10.253 -8.926 0.086 -1.940 -1.854 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC=C(O)C=CCl"
2746 -32.874 -33.628 -32.503 -1.533 -34.036 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
2736 -52.871 -50.945 -41.175 -3.292 -44.467 AB + CD --> AD + BC "O=C1C=CC=CC1Cl + OCl --> O=C(O)C=CC=CC(Cl)Cl"
2725 -43.959 -44.103 -43.318 -3.175 -46.493 AB + CD --> AD + BC "Oc1ccccc1Cl + OCl --> Oc1cc(Cl)ccc1Cl + O"
2723 -19.514 -17.121 -5.160 -0.106 -5.265 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(O)C(Cl)C=C1"
2721 28.499 27.584 27.651 0.822 28.473 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
2719 -39.825 -39.871 -38.932 -2.449 -41.381 AB + CD --> AD + BC "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
2702 -40.178 -40.398 -39.792 -6.476 -46.269 AB + CD --> AD + BC "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
2701 -40.178 -40.398 -39.792 -6.476 -46.269 AB + CD --> AD + BC "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
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}"
2387 -42.607 -43.012 -42.150 0.000 -42.150 AB + CD --> AD + BC "C=CCl theory{pspw} + OCl theory{pspw} --> ClC=CCl theory{pspw} + O theory{pspw}"
2377 -1.727 -2.248 -1.932 1.529 -0.403 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
2376 -1.727 -2.248 -1.932 1.529 -0.403 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
2375 -1.727 -2.248 -1.932 1.529 -0.403 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
2363 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
2362 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
2361 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
2356 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
2355 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
2354 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
2255 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
2254 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
2253 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
2241 -54.977 -54.993 -53.960 -0.819 -54.780 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccccc1Cl theory{mp2} + O theory{mp2}"
2234 -45.866 -45.887 -44.828 -0.659 -45.487 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccccc1Cl + O"
2191 -39.533 -38.990 -38.584 0.000 -38.584 AB + CD --> AD + BC "C theory{pspw4} + OCl theory{pspw4} --> O theory{pspw4} + CCl theory{pspw4}"
2190 -45.652 -46.259 -45.359 0.000 -45.359 AB + CD --> AD + BC "OCl theory{pspw4} + Oc1ccccc1 theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + O theory{pspw4}"
2172 -45.673 -46.119 -44.835 0.000 -44.835 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccccc1Cl theory{pspw} + O theory{pspw}"
2164 -40.833 -40.662 -39.999 -2.931 -42.930 AB + CD --> AD + BC "OCl + CCl --> O + ClCCl"
1987 -18.842 -16.466 -4.456 -0.145 -4.601 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC=CC(O)C1Cl"
1781 18.894 17.087 17.093 0.694 17.787 AB + CD --> AD + BC "chlorine gas + water --> OCl + Cl"
1676 -37.620 -37.704 -36.775 -2.204 -38.979 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
1581 -1.727 -2.248 -1.932 1.529 -0.403 AB + CD --> AD + BC "2 OCl --> ClOCl + water"
1579 18.894 17.087 17.093 0.694 17.787 AB + CD --> AD + BC "chlorine gas + water --> OCl + Cl"
1573 -37.620 -37.704 -36.775 -2.204 -38.979 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
1558 -32.874 -33.628 -32.503 -1.533 -34.036 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
1549 -40.833 -40.662 -39.999 -2.931 -42.930 AB + CD --> AD + BC "OCl + CCl --> O + ClCCl"
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}"
425 -9.926 -8.716 2.216 0.000 2.216 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> OC=CC(O)=CC=CCl theory{pspw}"
413 -17.776 -15.537 -3.750 -0.665 -4.415 AB + CD --> CABD "c1ccccc1 + OCl --> C=1[C]([C](C=CC=1)([H])Cl)([H])O"
404 -45.091 -45.046 -44.059 -1.517 -45.576 AB + CD --> AD + BC "C1(=CC=CC(=C1)O)Cl + OCl + O --> C=1C(=CC(=C(C=1)Cl)O)Cl + O + O"
398 -18.842 -16.466 -4.456 -0.145 -4.601 AB + CD --> CABD "Oc1ccccc1 + OCl + OCl + OCl --> [C]1(=CC=CC(=[C]1([H])Cl)O)([H])O + OCl + OCl"
396 -19.855 -17.415 -5.483 -0.605 -6.088 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(Cl)C(O)C=C1"
327 28.499 27.584 27.651 0.822 28.473 AB + CD --> AD + BC "OCl + OC(Cl)Cl --> ClC(Cl)Cl + OO"
323 -39.825 -39.871 -38.932 -2.449 -41.381 AB + CD --> AD + BC "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
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}"
298 -39.281 -37.502 -26.952 0.000 -26.952 AB + CD --> AD + BC "C1CCCC1 theory{pspw4} + OCl theory{pspw4} --> OCCCCCCl theory{pspw4}"
261 -10.253 -8.926 0.086 -1.940 -1.854 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC=C(O)C=CCl"
260 -18.842 -16.466 -4.456 -0.145 -4.601 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC=CC(O)C1Cl"
238 -45.288 -45.324 -44.525 -2.388 -46.913 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1cccc(Cl)c1 xc{pbe} + O xc{pbe}"
237 -47.993 -48.069 -47.217 -2.387 -49.603 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1cccc(Cl)c1 xc{pbe0} + O xc{pbe0}"
236 -47.903 -48.235 -47.385 -3.005 -50.390 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1cccc(Cl)c1 xc{m06-2x} + O xc{m06-2x}"
235 -44.735 -44.943 -44.087 -2.317 -46.404 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1cccc(Cl)c1 + O"
217 -50.784 -50.800 -49.767 -0.819 -50.586 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + O theory{ccsd(t)}"
150 -49.015 -49.038 -48.233 -2.328 -50.561 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1cccc(Cl)c1 xc{lda} + O xc{lda}"
149 -49.401 -49.605 -48.775 -2.478 -51.252 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1cccc(Cl)c1 theory{ccsd(t)} + O theory{ccsd(t)}"
148 -48.402 -48.474 -47.740 -3.287 -51.027 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
126 -53.566 -53.770 -52.940 -2.478 -55.417 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1cccc(Cl)c1 theory{mp2} + O theory{mp2}"
125 -54.977 -54.993 -53.960 -0.819 -54.780 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccccc1Cl theory{mp2} + O theory{mp2}"
124 -48.402 -48.489 -47.748 -3.248 -50.996 AB + CD --> AD + BC "Oc1ccccc1 xc{lda} + OCl xc{lda} --> Oc1ccc(Cl)cc1 xc{lda} + O xc{lda}"
123 -47.382 -47.781 -46.996 -3.253 -50.249 AB + CD --> AD + BC "Oc1ccccc1 xc{m06-2x} + OCl xc{m06-2x} --> Oc1ccc(Cl)cc1 xc{m06-2x} + O xc{m06-2x}"
122 -43.673 -44.277 -43.198 0.000 -43.198 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + O theory{pspw}"
121 -47.483 -47.606 -46.827 -3.285 -50.112 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> Oc1ccc(Cl)cc1 xc{pbe0} + O xc{pbe0}"
120 -44.759 -44.815 -44.092 -3.307 -47.399 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + OCl xc{pbe} --> Oc1ccc(Cl)cc1 xc{pbe} + O xc{pbe}"
119 -48.991 -49.150 -48.377 -3.516 -51.892 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + OCl theory{ccsd(t)} --> Oc1ccc(Cl)cc1 theory{ccsd(t)} + O theory{ccsd(t)}"
118 -53.048 -53.208 -52.434 -3.516 -55.950 AB + CD --> AD + BC "Oc1ccccc1 theory{mp2} + OCl theory{mp2} --> Oc1ccc(Cl)cc1 theory{mp2} + O theory{mp2}"
117 -41.188 -42.337 -41.161 0.000 -41.161 ABC + DE --> DBE + AC "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)(Cl)C(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
116 -38.241 -39.234 -37.872 0.000 -37.872 AB + CD --> AD + BC "OC1=CC(O)C(Cl)C=C1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)(Cl)C=C1 theory{pspw4} + O theory{pspw4}"
108 0.648 0.023 0.490 1.639 2.129 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe0} + OCl xc{pbe0} --> ClOc1ccccc1 xc{pbe0} + O xc{pbe0}"
107 -0.384 -1.230 -0.482 0.000 -0.482 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> ClOc1ccccc1 theory{pspw} + O theory{pspw}"
106 -0.202 -0.898 -0.864 1.043 0.179 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> ClOc1ccccc1 + O"
105 -43.959 -44.103 -43.318 -3.175 -46.493 AB + CD --> AD + BC "Oc1ccccc1Cl + OCl --> Oc1cc(Cl)ccc1Cl + O"
104 -40.178 -40.398 -39.792 -6.476 -46.269 AB + CD --> AD + BC "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
103 -40.178 -40.398 -39.792 -6.476 -46.269 AB + CD --> AD + BC "Oc1ccccc1Cl + OCl --> Oc1ccc(Cl)cc1Cl + O"
102 -45.673 -46.119 -44.835 0.000 -44.835 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + OCl theory{pspw} --> Oc1ccccc1Cl theory{pspw} + O theory{pspw}"
101 -45.866 -45.887 -44.828 -0.659 -45.487 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccccc1Cl + O"
100 -18.968 -17.158 -5.019 0.863 -4.157 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1(O)C=CC=CC1Cl"
99 -16.036 -14.800 -5.709 -0.858 -6.568 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC(O)=CC=CC=CCl"
97 -45.652 -46.259 -45.359 0.000 -45.359 AB + CD --> AD + BC "OCl theory{pspw4} + Oc1ccccc1 theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + O theory{pspw4}"
92 -43.563 -44.355 -43.678 0.000 -43.678 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + O theory{pspw4}"
91 -10.740 -9.353 -0.500 -0.052 -0.552 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=C(O)C=CC=CCl"
89 -40.553 -41.142 -40.353 0.000 -40.353 AB + CD --> AD + BC "O=C1C=C(Cl)C=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=C(Cl)C=CC1Cl theory{pspw4} + O theory{pspw4}"
88 -41.960 -42.569 -41.701 0.000 -41.701 AB + CD --> AD + BC "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
87 -44.277 -45.028 -44.027 0.000 -44.027 AB + CD --> AD + BC "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
86 -41.516 -42.189 -41.427 0.000 -41.427 AB + CD --> AD + BC "O=C1C=CC=C(Cl)C1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
85 -43.322 -43.810 -42.472 0.000 -42.472 AB + CD --> AD + BC "OC1C=CC=CC1(Cl)Cl theory{pspw4} + OCl theory{pspw4} --> OC1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
84 -41.619 -41.748 -40.869 -2.824 -43.694 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C(Cl)=CC(Cl)=CC1Cl + O"
83 -40.993 -41.163 -40.169 -2.724 -42.893 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl + OCl --> O=C1C=C(Cl)C(Cl)=CC1Cl + O"
82 -41.809 -42.459 -41.488 0.000 -41.488 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=C(Cl)C(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
81 -42.607 -43.099 -42.132 0.000 -42.132 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=C(Cl)C1Cl theory{pspw4} + O theory{pspw4}"
80 -38.033 -38.989 -37.854 0.000 -37.854 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1(Cl)Cl theory{pspw4} + O theory{pspw4}"
79 -43.116 -43.904 -43.160 0.000 -43.160 AB + CD --> AD + BC "O=C1C=CC=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
78 -41.939 -42.483 -41.463 0.000 -41.463 AB + CD --> AD + BC "O=C1C=CC(Cl)=CC1Cl theory{pspw4} + OCl theory{pspw4} --> O=C1C(Cl)=CC(Cl)=CC1Cl theory{pspw4} + O theory{pspw4}"
71 -42.607 -43.012 -42.150 0.000 -42.150 AB + CD --> AD + BC "C=CCl theory{pspw} + OCl theory{pspw} --> ClC=CCl theory{pspw} + O theory{pspw}"
64 -37.620 -37.704 -54.806 -2.204 -57.010 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
63 -39.825 -39.871 -20.901 -2.449 -23.350 AB + CD --> AD + BC "ClC=CCl + OCl --> ClC=C(Cl)Cl + O"
62 -52.871 -50.945 -41.175 -3.292 -44.467 AB + CD --> AD + BC "O=C1C=CC=CC1Cl + OCl --> O=C(O)C=CC=CC(Cl)Cl"
61 -18.223 -16.232 -3.634 0.000 -3.634 AB + CD --> CABD "Oc1ccccc1 theory{pspw4} + OCl theory{pspw4} --> OC1=CC(O)C(Cl)C=C1 theory{pspw4}"
60 -39.533 -38.990 -38.584 0.000 -38.584 AB + CD --> AD + BC "C theory{pspw4} + OCl theory{pspw4} --> O theory{pspw4} + CCl theory{pspw4}"
57 -19.514 -17.121 -5.160 -0.106 -5.265 AB + CD --> CABD "Oc1ccccc1 + OCl --> OC1=CC(O)C(Cl)C=C1"
12 -32.873 -33.627 -32.498 -1.582 -34.080 AB + CD --> AD + BC "ClC(Cl)Cl + OCl --> ClC(Cl)(Cl)Cl + O"
11 -37.800 -38.145 -37.239 -2.076 -39.315 AB + CD --> AD + BC "ClCCl + OCl --> ClC(Cl)Cl + O"
10 -40.833 -40.661 -39.998 -2.913 -42.911 AB + CD --> AD + BC "OCl + CCl --> O + ClCCl"
9 -41.709 -40.864 -40.477 -4.717 -45.194 AB + CD --> AD + BC "OCl + C --> O + CCl"
8 -44.283 -44.447 -43.648 -3.355 -47.003 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> Oc1ccc(Cl)cc1 + O"
3 -9.517 -8.151 1.438 -2.374 -0.936 AB + CD --> AD + BC "Oc1ccccc1 + OCl --> OC=CC(O)=CC=CCl"
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.