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The id(s) for emsiles = ClCCCCl theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2} are: 44400
Use id=% instead of esmiles to print other entries.
mformula = C3Cl2H6
iupac = 1,3-dichloropropane doublet radical cation
PubChem = 8881
PubChem LCSS = 8881
cas = 142-28-9
synonyms = 1,3-DICHLOROPROPANE; 142-28-9; Trimethylene dichloride; Propane, 1,3-dichloro-; Trimethylene Chloride; 1,3-Dichloro-propane; UNII-AJ1HQ2GUCP; R 270fa; CCRIS 9220; CH2ClCH2CH2Cl; HSDB 5482; NSC 6204; EINECS 205-531-3; YHRUOJUYPBUZOS-UHFFFAOYSA-N; SBB040918; 1,3-dichlorpropan; 1.3-dichloropropane; Propane,3-dichloro-; 1,3-dichloro-propan; 1,3-dichlroropropane; 1,3-propylenechloride; ClCH2CH2CH2Cl; AJ1HQ2GUCP; AC1L1RVM; Cl(CH2)3Cl; 1,3-propylene dichloride; DSSTox_CID_2004; AC1Q3UN7; WLN: G3G; akos bbs-00004406; DSSTox_RID_76454; DSSTox_GSID_22004; SCHEMBL29249; 1,3-Dichloropropane, 99%; KSC491K9F; CHEMBL157427; Jsp002492; DTXSID6022004; CTK3J1592; NSC6204; CHEBI:137978; MolPort-000-872-081; NSC-6204; STR02541; ZINC1693328; 1,3-Dichloropropane, 95% 25g; Tox21_201140; ANW-20690; MFCD00000999; AKOS000269050; LS-2112; MCULE-6693270397; RTC-030975; TRA0088321; NCGC00091672-01; NCGC00091672-02; NCGC00258692-01; AN-43911; CAS-142-28-9; KB-64472; OR000354; SC-26779; TC-030975; D0399; FT-0606652; FT-0615521; FT-0624729; FT-0624730; S0642; 1,3-Dichloropropane, purum, >=98.0% (GC); InChI=1/C3H6Cl2/c4-2-1-3-5/h1-3H; I14-1530; J-007632; 1,3-Dichloropropane, PESTANAL(R), analytical standard; UNII-B8X7551QF3 component YHRUOJUYPBUZOS-UHFFFAOYSA-N; 1,3-Dichloropropane solution, 5000 mug/mL in methanol, analytical standard; 0CL
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 = 44400
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-418343-2017-10-9-15:37:1 (download)
lumo-alpha.cube-418343-2017-10-9-15:37:1 (download)
homo-beta.cube-418343-2017-10-9-15:37:1 (download)
lumo-beta.cube-418343-2017-10-9-15:37:1 (download)
mo_orbital_nwchemarrows-we23441.out-484012-2020-2-9-18:37:32 (download)
image_resset: api/image_reset/44400
Calculation performed by Eric Bylaska - we29676.emsl.pnl.gov
Numbers of cpus used for calculation = 6
Calculation walltime = 8370.100000 seconds (0 days 2 hours 19 minutes 30 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44400
iupac = 1,3-dichloropropane doublet radical cation
mformula = C3Cl2H6
inchi = InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
inchikey = YHRUOJUYPBUZOS-UHFFFAOYSA-N
esmiles = ClCCCCl theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 1 2
energy = -1037.576384 Hartrees
enthalpy correct.= 0.090842 Hartrees
entropy = 81.344 cal/mol-K
solvation energy = -57.102 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.138 kcal/mol
Honig cavity dispersion = 6.391 kcal/mol
ASA solvent accesible surface area = 255.639 Angstrom2
ASA solvent accesible volume = 245.658 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 11
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.76573
2 Stretch C2 C3 1.50708
3 Stretch C2 H8 1.10697
4 Stretch C2 H9 1.09354
5 Stretch C3 H4 1.09304
6 Stretch C3 H5 1.09305
7 Stretch C3 C6 1.50743
8 Stretch C6 Cl7 1.76576
9 Stretch C6 H10 1.09347
10 Stretch C6 H11 1.10730
11 Bend Cl1 C2 C3 112.38299
12 Bend Cl1 C2 H8 104.77160
13 Bend Cl1 C2 H9 106.39416
14 Bend C3 C2 H8 110.65094
15 Bend C3 C2 H9 115.99765
16 Bend H8 C2 H9 105.83751
17 Bend C2 C3 H4 110.54836
18 Bend C2 C3 H5 108.34298
19 Bend C2 C3 C6 111.45679
20 Bend H4 C3 H5 107.59398
21 Bend H4 C3 C6 108.27218
22 Bend H5 C3 C6 110.55954
23 Bend C3 C6 Cl7 112.42833
24 Bend C3 C6 H10 116.02317
25 Bend C3 C6 H11 110.55631
26 Bend Cl7 C6 H10 106.40833
27 Bend Cl7 C6 H11 104.75149
28 Bend H10 C6 H11 105.86467
29 Dihedral Cl1 C2 C3 H4 52.72517
30 Dihedral Cl1 C2 C3 H5 170.39454
31 Dihedral Cl1 C2 C3 C6 -67.74561
32 Dihedral C2 C3 C6 Cl7 -67.83934
33 Dihedral C2 C3 C6 H10 169.36854
34 Dihedral C2 C3 C6 H11 48.83886
35 Dihedral H4 C3 C2 H8 169.46161
36 Dihedral H4 C3 C2 H9 -69.98866
37 Dihedral H4 C3 C6 Cl7 170.36205
38 Dihedral H4 C3 C6 H10 47.56993
39 Dihedral H4 C3 C6 H11 -72.95975
40 Dihedral H5 C3 C2 H8 -72.86902
41 Dihedral H5 C3 C2 H9 47.68072
42 Dihedral H5 C3 C6 Cl7 52.72855
43 Dihedral H5 C3 C6 H10 -70.06358
44 Dihedral H5 C3 C6 H11 169.40675
45 Dihedral C6 C3 C2 H8 48.99083
46 Dihedral C6 C3 C2 H9 169.54057
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 44400
iupac = 1,3-dichloropropane doublet radical cation
mformula = C3Cl2H6
InChI = InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2
smiles = ClCCCCl
esmiles = ClCCCCl theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{1} mult{2}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 1
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 67.80 eV ---- ---- 67.87 eV
-- -- -- - --- -- ---
-- -- -- - -- -- -- -
---- ---- ---- ----
----------
---- ---- ----------
--- -- --- --- -- ---
--- -- --- --- -- ---
--- -- --- --- -- ---
--- -- --- --- -- ---
--- -- --- --- -- ---
-- -- -- - - - - - --
--- -- --- ---- ----
- - - - -- - - - - --
---------- ----------
-- -- -- - -- -- -- -
---------- ----------
---- ---- ---- ----
--- -- --- --- -- ---
--- -- --- -- -- -- -
- - - - -- -- -- -- -
6 - - - - 6 - - - -
6 - - - - 6 - - - -
7 - - - - 7 - - - -
7 - - - - 7 - - - -
---- ---- ---- ----
- - - - -- 6 - - - -
11 - - - - 10 - - - -
11 - - - - 11 - - - -
7 - - - -LUMO= -0.25 eV 7 - - - -
----------LUMO= -7.60 eV
HOMO= -9.83 eV++++++++++ HOMO= -9.01 eV++++ ++++
++ ++ ++ + +++ ++ +++
++ ++ ++ + +++ ++ +++
++++ ++++ ++++ ++++
++++++++++
++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++
-26.26 eV++++ ++++ -25.94 eV++++++++++
spin eig occ ---------------------------- alpha -26.26 1.00 alpha -25.67 1.00 alpha -22.63 1.00 alpha -20.05 1.00 alpha -17.75 1.00 alpha -14.95 1.00 alpha -14.68 1.00 alpha -13.67 1.00 alpha -13.18 1.00 alpha -12.52 1.00 alpha -12.06 1.00 alpha -11.17 1.00 alpha -10.48 1.00 alpha -10.22 1.00 alpha -9.99 1.00 alpha -9.83 1.00 alpha -0.25 0.00 alpha -0.15 0.00 alpha 0.02 0.00 alpha 0.61 0.00 alpha 0.62 0.00 alpha 0.78 0.00 alpha 1.34 0.00 alpha 1.61 0.00 alpha 1.84 0.00 alpha 2.10 0.00 alpha 2.12 0.00 alpha 2.68 0.00 alpha 2.69 0.00 alpha 2.95 0.00 alpha 3.06 0.00 alpha 3.19 0.00 alpha 3.29 0.00 alpha 3.32 0.00 alpha 3.67 0.00 alpha 3.73 0.00 alpha 3.81 0.00 alpha 3.88 0.00 alpha 3.98 0.00 alpha 4.32 0.00 alpha 4.36 0.00 alpha 4.60 0.00 alpha 4.91 0.00 alpha 5.10 0.00 alpha 5.38 0.00 alpha 5.82 0.00 alpha 6.23 0.00 alpha 6.42 0.00 alpha 6.85 0.00 alpha 7.10 0.00 alpha 8.04 0.00 alpha 8.60 0.00 alpha 9.45 0.00 alpha 9.93 0.00 alpha 10.29 0.00 alpha 10.48 0.00 alpha 10.53 0.00 alpha 10.65 0.00 alpha 10.73 0.00 alpha 11.26 0.00 alpha 11.48 0.00 alpha 11.70 0.00 alpha 11.95 0.00 alpha 12.36 0.00 alpha 12.71 0.00 alpha 12.92 0.00 alpha 13.22 0.00 alpha 13.24 0.00 alpha 13.55 0.00 alpha 13.68 0.00 alpha 14.85 0.00 alpha 14.96 0.00 alpha 15.18 0.00 alpha 15.26 0.00 alpha 15.53 0.00 alpha 15.93 0.00 alpha 15.98 0.00 alpha 16.34 0.00 alpha 17.16 0.00 alpha 17.43 0.00 alpha 17.59 0.00 alpha 18.47 0.00 alpha 18.85 0.00 alpha 19.52 0.00 alpha 19.71 0.00 alpha 20.10 0.00 alpha 20.85 0.00 alpha 21.75 0.00 alpha 21.99 0.00 alpha 23.10 0.00 alpha 23.56 0.00 alpha 25.99 0.00 alpha 26.75 0.00 alpha 27.50 0.00 alpha 27.70 0.00 alpha 28.39 0.00 alpha 28.92 0.00 alpha 30.57 0.00 alpha 31.05 0.00 alpha 31.59 0.00 alpha 31.85 0.00 alpha 32.12 0.00 alpha 32.34 0.00 alpha 34.04 0.00 alpha 34.19 0.00 alpha 34.63 0.00 alpha 35.06 0.00 alpha 35.15 0.00 alpha 35.73 0.00 alpha 37.36 0.00 alpha 37.53 0.00 alpha 37.66 0.00 alpha 39.45 0.00 alpha 39.46 0.00 alpha 39.54 0.00 alpha 40.55 0.00 alpha 40.64 0.00 alpha 41.39 0.00 alpha 42.15 0.00 alpha 43.09 0.00 alpha 43.21 0.00 alpha 44.46 0.00 alpha 44.84 0.00 alpha 45.59 0.00 alpha 48.67 0.00 alpha 49.48 0.00 alpha 62.10 0.00 alpha 62.19 0.00 alpha 63.21 0.00 alpha 63.23 0.00 alpha 63.99 0.00 alpha 64.57 0.00 alpha 65.30 0.00 alpha 65.48 0.00 alpha 65.75 0.00 alpha 66.83 0.00 alpha 67.80 0.00 beta -25.94 1.00 beta -25.24 1.00 beta -22.35 1.00 beta -19.75 1.00 beta -17.53 1.00 beta -14.72 1.00 beta -14.48 1.00 beta -13.39 1.00 beta -12.91 1.00 beta -12.25 1.00 beta -11.69 1.00 beta -11.01 1.00 beta -10.00 1.00 beta -9.66 1.00 beta -9.01 1.00 beta -7.60 0.00 beta -0.14 0.00 beta -0.02 0.00 beta 0.05 0.00 beta 0.64 0.00 beta 0.65 0.00 beta 0.81 0.00 beta 1.37 0.00 beta 1.63 0.00 beta 1.91 0.00 beta 2.14 0.00 beta 2.17 0.00 beta 2.72 0.00 beta 2.73 0.00 beta 2.98 0.00 beta 3.09 0.00 beta 3.26 0.00 beta 3.33 0.00 beta 3.34 0.00 beta 3.69 0.00 beta 3.79 0.00 beta 3.86 0.00 beta 3.94 0.00 beta 4.04 0.00 beta 4.36 0.00 beta 4.42 0.00 beta 4.63 0.00 beta 4.98 0.00 beta 5.17 0.00 beta 5.45 0.00 beta 5.88 0.00 beta 6.26 0.00 beta 6.48 0.00 beta 6.97 0.00 beta 7.19 0.00 beta 8.09 0.00 beta 8.70 0.00 beta 9.61 0.00 beta 10.20 0.00 beta 10.40 0.00 beta 10.69 0.00 beta 10.78 0.00 beta 10.79 0.00 beta 10.94 0.00 beta 11.47 0.00 beta 11.71 0.00 beta 12.00 0.00 beta 12.12 0.00 beta 12.58 0.00 beta 12.87 0.00 beta 13.06 0.00 beta 13.36 0.00 beta 13.45 0.00 beta 13.71 0.00 beta 13.75 0.00 beta 14.96 0.00 beta 15.04 0.00 beta 15.24 0.00 beta 15.35 0.00 beta 15.57 0.00 beta 15.99 0.00 beta 16.11 0.00 beta 16.57 0.00 beta 17.23 0.00 beta 17.52 0.00 beta 17.69 0.00 beta 18.58 0.00 beta 18.95 0.00 beta 19.63 0.00 beta 19.82 0.00 beta 20.32 0.00 beta 21.05 0.00 beta 21.90 0.00 beta 22.10 0.00 beta 23.24 0.00 beta 23.76 0.00 beta 26.05 0.00 beta 26.82 0.00 beta 27.57 0.00 beta 27.76 0.00 beta 28.48 0.00 beta 28.98 0.00 beta 30.66 0.00 beta 31.13 0.00 beta 31.69 0.00 beta 31.91 0.00 beta 32.20 0.00 beta 32.45 0.00 beta 34.09 0.00 beta 34.28 0.00 beta 34.71 0.00 beta 35.13 0.00 beta 35.20 0.00 beta 35.78 0.00 beta 37.41 0.00 beta 37.56 0.00 beta 37.71 0.00 beta 39.49 0.00 beta 39.53 0.00 beta 39.66 0.00 beta 40.66 0.00 beta 40.69 0.00 beta 41.45 0.00 beta 42.16 0.00 beta 43.14 0.00 beta 43.27 0.00 beta 44.50 0.00 beta 44.90 0.00 beta 45.65 0.00 beta 48.83 0.00 beta 49.63 0.00 beta 62.45 0.00 beta 62.67 0.00 beta 63.44 0.00 beta 63.58 0.00 beta 64.30 0.00 beta 64.88 0.00 beta 65.63 0.00 beta 65.64 0.00 beta 66.10 0.00 beta 67.03 0.00 beta 67.87 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 33 Total number of negative frequencies = 0 Number of lowest frequencies = 5 (frequency threshold = 500 ) Exact dos norm = 27.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 27.01 5.00 27.00 50.00 26.85 4.85 27.00 100.00 26.54 4.54 27.00 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 = 52.527 kcal/mol ( 0.083707) vibrational contribution to enthalpy correction = 54.635 kcal/mol ( 0.087067) vibrational contribution to Entropy = 13.661 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 = 0.087068 kcal/mol ( 54.636 kcal/mol)
- model vibrational DOS enthalpy correction = 0.087061 kcal/mol ( 54.631 kcal/mol)
- vibrational DOS Entropy = 0.000022 ( 13.708 cal/mol-k)
- model vibrational DOS Entropy = 0.000022 ( 13.692 cal/mol-k)
- original gas Energy = -1037.576384 (-651089.006 kcal/mol)
- original gas Enthalpy = -1037.485542 (-651032.001 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1037.485540 (-651032.001 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1037.485548 (-651032.005 kcal/mol, delta= -0.004)
- original gas Entropy = 0.000130 ( 81.344 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000130 ( 81.391 cal/mol-k,delta= 0.047)
- model DOS gas Entropy = 0.000130 ( 81.375 cal/mol-k,delta= 0.031)
- original gas Free Energy = -1037.524191 (-651056.254 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1037.524212 (-651056.267 kcal/mol, delta= -0.013)
- model DOS gas Free Energy = -1037.524212 (-651056.267 kcal/mol, delta= -0.013)
- original sol Free Energy = -1037.615188 (-651113.356 kcal/mol)
- unadjusted DOS sol Free Energy = -1037.615209 (-651113.369 kcal/mol)
- model DOS sol Free Energy = -1037.615209 (-651113.369 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.086978 kcal/mol ( 54.580 kcal/mol)
- model vibrational DOS enthalpy correction = 0.087140 kcal/mol ( 54.681 kcal/mol)
- vibrational DOS Entropy = 0.000022 ( 14.066 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.440 cal/mol-k)
- original gas Energy = -1037.576384 (-651089.006 kcal/mol)
- original gas Enthalpy = -1037.485542 (-651032.001 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1037.485630 (-651032.057 kcal/mol, delta= -0.056)
- model DOS gas Enthalpy = -1037.485468 (-651031.955 kcal/mol, delta= 0.046)
- original gas Entropy = 0.000130 ( 81.344 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000130 ( 81.748 cal/mol-k,delta= 0.404)
- model DOS gas Entropy = 0.000131 ( 82.122 cal/mol-k,delta= 0.778)
- original gas Free Energy = -1037.524191 (-651056.254 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1037.524471 (-651056.430 kcal/mol, delta= -0.176)
- model DOS gas Free Energy = -1037.524487 (-651056.440 kcal/mol, delta= -0.186)
- original sol Free Energy = -1037.615188 (-651113.356 kcal/mol)
- unadjusted DOS sol Free Energy = -1037.615469 (-651113.532 kcal/mol)
- model DOS sol Free Energy = -1037.615485 (-651113.542 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.086772 kcal/mol ( 54.450 kcal/mol)
- model vibrational DOS enthalpy correction = 0.087290 kcal/mol ( 54.775 kcal/mol)
- vibrational DOS Entropy = 0.000020 ( 12.699 cal/mol-k)
- model vibrational DOS Entropy = 0.000022 ( 13.801 cal/mol-k)
- original gas Energy = -1037.576384 (-651089.006 kcal/mol)
- original gas Enthalpy = -1037.485542 (-651032.001 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1037.485837 (-651032.186 kcal/mol, delta= -0.185)
- model DOS gas Enthalpy = -1037.485319 (-651031.861 kcal/mol, delta= 0.140)
- original gas Entropy = 0.000130 ( 81.344 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000128 ( 80.382 cal/mol-k,delta= -0.962)
- model DOS gas Entropy = 0.000130 ( 81.483 cal/mol-k,delta= 0.139)
- original gas Free Energy = -1037.524191 (-651056.254 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1037.524028 (-651056.152 kcal/mol, delta= 0.102)
- model DOS gas Free Energy = -1037.524034 (-651056.156 kcal/mol, delta= 0.098)
- original sol Free Energy = -1037.615188 (-651113.356 kcal/mol)
- unadjusted DOS sol Free Energy = -1037.615026 (-651113.254 kcal/mol)
- model DOS sol Free Energy = -1037.615031 (-651113.257 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 1.087
2 0.000 1.827
3 0.000 0.460
4 0.000 0.338
5 0.000 0.438
6 0.000 1.007
7 57.790 1.920
8 99.520 0.377
9 204.760 1.079
10 373.730 15.193
11 460.120 3.623
12 624.100 26.588
13 692.760 2.196
14 742.310 2.167
15 848.840 0.384
16 931.270 0.017
17 972.080 0.610
18 1048.210 1.949
19 1107.220 1.304
20 1129.560 0.281
21 1231.900 97.281
22 1260.600 0.056
23 1302.000 1.967
24 1314.860 11.880
25 1357.570 15.234
26 1381.660 2.778
27 1460.950 3.859
28 2871.520 55.560
29 2935.050 0.730
30 3071.040 7.090
31 3075.030 30.005
32 3086.630 6.081
33 3119.430 34.634
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = YHRUOJUYPBUZOS-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20763 -241.333 -241.006 -239.999 88.892 -52.508 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
20469 -0.969 -0.378 -1.164 -2.280 -3.444 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
20468 -0.969 -0.378 -1.164 -2.280 -3.444 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
20467 -0.969 -0.378 -1.164 -2.280 -3.444 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
20466 -0.969 -0.378 -1.164 -2.280 -3.444 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
20397 0.495 1.112 0.624 -2.267 -1.643 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
20396 0.495 1.112 0.624 -2.267 -1.643 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
20395 0.495 1.112 0.624 -2.267 -1.643 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
20394 0.495 1.112 0.624 -2.267 -1.643 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
20368 -413.920 -406.690 -398.494 257.453 -42.441 A + B --> AB "ClC[CH]CCl xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0}"
20040 -46.251 -46.892 -56.363 6.924 -49.439 ABCD + E --> A + BC + DE "ClCCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CCCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
14811 -43.612 -44.303 -53.532 12.532 -41.000 ABCD + E --> A + BC + DE "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14720 -56.101 -53.559 -51.521 16.461 -35.060 AB + C --> AC + B "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCCCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
12681 -43.265 -43.938 -53.301 12.235 -41.066 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe0} + [OH-] xc{pbe0} --> C=CCCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
9513 -41.777 -42.415 -51.664 11.983 -39.681 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe} + [OH-] xc{pbe} --> C=CCCl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
7876 -240.471 -240.194 -239.104 89.386 -51.118 AB + C --> AC + B "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(CCl)CCl xc{pbe} + water xc{pbe}"
7527 -43.265 -43.938 -53.301 12.295 -41.006 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe0} + [OH-] xc{pbe0} --> C=CCCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
7447 -241.334 -241.032 -240.083 88.951 -52.532 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
6261 -244.225 -243.836 -243.049 88.668 -55.781 AB + C --> AC + B "ClC[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + water xc{m06-2x}"
2842 -0.969 -0.392 -1.207 -2.240 -3.447 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
2841 -0.969 -0.392 -1.207 -2.240 -3.447 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
2840 -0.969 -0.392 -1.207 -2.240 -3.447 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
2839 -0.695 -0.060 -0.947 -2.171 -3.118 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
2838 -0.695 -0.060 -0.947 -2.171 -3.118 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
2837 -0.695 -0.060 -0.947 -2.171 -3.118 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
1983 17.536 13.289 3.254 -0.906 2.349 CABD --> AB + CD "C(CCl)CCl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1982 17.536 13.289 3.254 -0.906 2.349 CABD --> AB + CD "C(CCl)CCl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1973 20.746 16.670 6.397 -1.164 5.233 CABD --> AB + CD "C(CCl)CCl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
1972 18.285 14.218 4.162 -1.045 3.117 CABD --> AB + CD "C(CCl)CCl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
1969 14.647 10.401 0.367 -0.906 -0.539 CABD --> AB + CD "C(CCl)CCl --> C=CCCl + Cl"
1964 20.919 16.672 6.504 -1.173 5.331 CABD --> AB + CD "C(CCl)CCl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
1932 -243.950 -243.541 -242.582 89.135 -54.847 AB + C --> AC + B "ClC[CH]CCl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + water xc{b3lyp}"
1931 -243.892 -243.482 -242.523 89.185 -54.738 AB + C --> AC + B "ClC[CH]CCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + water theory{ccsd(t)}"
1894 5.303 2.465 -5.902 -78.321 14.376 AB --> A + B "C(CCl)CCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CCCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1893 5.303 2.465 -5.902 -78.321 14.376 AB --> A + B "C(CCl)CCl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]CCCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1865 2.030 -0.721 -9.669 -78.241 10.690 AB --> A + B "C(CCl)CCl xc{pbe} + [SHE] xc{pbe} --> [CH2]CCCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
1820 -415.933 -408.722 -400.579 257.757 -44.223 A + B --> AB "ClC[CH]CCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)}"
1752 -244.225 -243.849 -243.062 88.668 -55.794 AB + C --> AC + B "ClC[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + water xc{m06-2x}"
1740 -241.334 -241.042 -240.094 88.992 -52.502 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
1735 0.786 1.416 0.600 -2.292 -1.692 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
1734 0.786 1.416 0.600 -2.292 -1.692 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
1733 0.786 1.416 0.600 -2.292 -1.692 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
1732 -46.252 -46.893 -56.363 12.774 -43.589 ABCD + E --> A + BC + DE "ClCCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CCCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
1730 -240.471 -240.198 -239.109 89.437 -51.072 AB + C --> AC + B "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> C(CCl)CCl xc{pbe} + water xc{pbe}"
1723 1.472 2.103 1.286 -2.292 -1.006 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
1722 1.472 2.103 1.286 -2.292 -1.006 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
1721 1.472 2.103 1.286 -2.292 -1.006 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
1669 1.947 -0.986 -9.413 -79.044 10.144 AB --> A + B "C(CCl)CCl xc{m06-2x} + [SHE] xc{m06-2x} --> ClCC[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
1668 0.493 1.072 0.522 -2.228 -1.706 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
1667 0.493 1.072 0.522 -2.228 -1.706 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
1666 0.493 1.072 0.522 -2.228 -1.706 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
1665 -5.733 -8.572 -16.939 -78.321 3.340 AB --> A + B "C(CCl)CCl xc{b3lyp} + [SHE] xc{b3lyp} --> ClCC[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
1664 -1.753 -1.125 -1.937 -2.292 -4.229 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
1663 -1.753 -1.125 -1.937 -2.292 -4.229 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
1662 -1.753 -1.125 -1.937 -2.292 -4.229 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
1661 1.451 -1.608 -10.205 -78.993 9.402 AB --> A + B "C(CCl)CCl xc{pbe0} + [SHE] xc{pbe0} --> ClCC[CH2] xc{pbe0} + [Cl-] xc{pbe0}"
1018 -427.399 -422.148 -423.700 177.483 -49.017 AB + C --> AC + B "ClCC(Cl)CCl + [ SHE] + [ SHE] + [H+] --> ClCCCCl + [Cl-]"
993 20.746 16.670 6.397 -1.164 5.233 CABD --> AB + CD "C(CCl)CCl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
992 18.285 14.218 4.162 -1.045 3.117 CABD --> AB + CD "C(CCl)CCl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
991 20.919 16.672 6.504 -1.173 5.331 CABD --> AB + CD "C(CCl)CCl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
987 14.647 10.401 0.367 -0.906 -0.539 CABD --> AB + CD "C(CCl)CCl --> C=CCCl + Cl"
915 -415.250 -408.035 -400.064 257.500 -43.965 A + B --> AB "ClC[CH]CCl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x}"
914 -411.081 -404.087 -395.806 257.698 -39.508 A + B --> AB "ClC[CH]CCl xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> C(CCl)CCl xc{pbe}"
913 -413.921 -406.716 -398.578 257.513 -42.465 A + B --> AB "ClC[CH]CCl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0}"
876 1.947 -0.986 -9.413 -79.044 10.144 AB --> A + B "C(CCl)CCl xc{m06-2x} + [ SHE] xc{m06-2x} --> ClCC[CH2] xc{m06-2x} + [Cl-] xc{m06-2x}"
875 2.030 -0.721 -9.669 -78.241 10.690 AB --> A + B "C(CCl)CCl xc{pbe} + [ SHE] xc{pbe} --> ClCC[CH2] xc{pbe} + [Cl-] xc{pbe}"
874 1.451 -1.608 -10.205 -78.993 9.402 AB --> A + B "C(CCl)CCl xc{pbe0} + [ SHE] xc{pbe0} --> ClCC[CH2] xc{pbe0} + [Cl-] xc{pbe0}"
873 -5.733 -8.572 -16.939 -78.321 3.340 AB --> A + B "C(CCl)CCl xc{b3lyp} + [ SHE] xc{b3lyp} --> ClCC[CH2] xc{b3lyp} + [Cl-] xc{b3lyp}"
851 -244.224 -243.847 -243.059 88.688 -55.771 AB + C --> AC + B "ClC[CH]CCl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + water xc{m06-2x}"
850 -240.471 -240.198 -239.109 89.437 -51.072 AB + C --> AC + B "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> C(CCl)CCl xc{pbe} + water xc{pbe}"
849 -241.334 -241.042 -240.094 88.992 -52.502 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> C(CCl)CCl xc{pbe0} + water xc{pbe0}"
842 -243.950 -243.541 -242.582 89.135 -54.847 AB + C --> AC + B "ClC[CH]CCl + [OH3+] + [ SHE] --> C(CCl)CCl + water"
841 -414.707 -407.496 -399.353 257.757 -42.996 A + B --> AB "ClC[CH]CCl + [H+] + [ SHE] --> C(CCl)CCl"
665 0.786 1.416 0.600 -2.292 -1.692 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{ccsd(t)} + CCC theory{ccsd(t)} --> C(CCl)CCl theory{ccsd(t)} + CCCCl theory{ccsd(t)}"
663 1.472 2.103 1.286 -2.292 -1.006 AB + CD --> AD + BC "C(C(CCl)Cl)Cl theory{mp2} + CCC theory{mp2} --> C(CCl)CCl theory{mp2} + CCCCl theory{mp2}"
649 0.493 1.072 0.522 -2.228 -1.706 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{m06-2x} + CCC xc{m06-2x} --> C(CCl)CCl xc{m06-2x} + CCCCl xc{m06-2x}"
648 -0.695 -0.060 -0.947 -2.171 -3.118 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe} + CCC xc{pbe} --> C(CCl)CCl xc{pbe} + CCCCl xc{pbe}"
647 -0.969 -0.392 -1.207 -2.240 -3.447 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{pbe0} + CCC xc{pbe0} --> C(CCl)CCl xc{pbe0} + CCCCl xc{pbe0}"
646 -1.751 -1.122 -1.940 -2.292 -4.232 AB + CD --> AD + BC "C(C(CCl)Cl)Cl xc{b3lyp} + CCC xc{b3lyp} --> C(CCl)CCl xc{b3lyp} + CCCCl xc{b3lyp}"
607 -56.101 -53.559 -51.520 16.541 -34.980 AB + C --> AC + B "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> OCCCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
575 -41.777 -42.416 -51.666 12.033 -39.633 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe} + [OH-] xc{pbe} --> C=CCCl xc{pbe} + O xc{pbe} + [Cl-] xc{pbe}"
574 -43.612 -44.303 -53.531 12.612 -40.919 ABCD + E --> A + BC + DE "ClCCCCl theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + O theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
568 -43.265 -43.939 -53.302 12.335 -40.967 ABCD + E --> A + BC + DE "ClCCCCl xc{pbe0} + [OH-] xc{pbe0} --> C=CCCl xc{pbe0} + O xc{pbe0} + [Cl-] xc{pbe0}"
567 -46.251 -46.890 -56.361 12.794 -43.566 ABCD + E --> A + BC + DE "ClCCCCl xc{m06-2x} + [OH-] xc{m06-2x} --> C=CCCl xc{m06-2x} + O xc{m06-2x} + [Cl-] xc{m06-2x}"
543 -47.985 -48.677 -57.905 12.482 -45.424 ABCD + E --> A + BC + DE "ClCCCCl theory{dft} + [OH-] theory{dft} --> C=CCCl theory{dft} + O theory{dft} + [Cl-] theory{dft}"
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.