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 = ClC[CH]CCl 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)} mult{2} are: 44205
Use id=% instead of esmiles to print other entries.
mformula = C3Cl2H5
iupac = 1,3-dichloropropane doublet radical
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 = 44205
NWOutput = Link to NWChem Output (download)
Datafiles:
image_resset: api/image_reset/44205
Calculation performed by Eric Bylaska - gorgon.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 9552.400000 seconds (0 days 2 hours 39 minutes 12 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44205
iupac = 1,3-dichloropropane doublet radical
mformula = C3Cl2H5
inchi = InChI=1S/C3H5Cl2/c4-2-1-3-5/h1H,2-3H2
inchikey = NISAMJMNASDHKO-UHFFFAOYSA-N
esmiles = ClC[CH]CCl 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)} mult{2}
calculation_type = ovc
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -1036.379845 Hartrees
enthalpy correct.= 0.079962 Hartrees
entropy = 82.694 cal/mol-K
solvation energy = -3.540 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.170 kcal/mol
Honig cavity dispersion = 6.549 kcal/mol
ASA solvent accesible surface area = 261.961 Angstrom2
ASA solvent accesible volume = 254.563 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 10
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.87876
2 Stretch C2 C3 1.46133
3 Stretch C2 H7 1.08489
4 Stretch C2 H8 1.08315
5 Stretch C3 H4 1.08070
6 Stretch C3 C5 1.46118
7 Stretch C5 Cl6 1.87919
8 Stretch C5 H9 1.08305
9 Stretch C5 H10 1.08486
10 Bend Cl1 C2 C3 109.77798
11 Bend Cl1 C2 H7 103.97562
12 Bend Cl1 C2 H8 104.01139
13 Bend C3 C2 H7 113.57759
14 Bend C3 C2 H8 113.80728
15 Bend H7 C2 H8 110.77654
16 Bend C2 C3 H4 119.08144
17 Bend C2 C3 C5 121.82375
18 Bend H4 C3 C5 119.09474
19 Bend C3 C5 Cl6 109.77946
20 Bend C3 C5 H9 113.81499
21 Bend C3 C5 H10 113.59122
22 Bend Cl6 C5 H9 103.99946
23 Bend Cl6 C5 H10 103.94003
24 Bend H9 C5 H10 110.79436
25 Dihedral Cl1 C2 C3 H4 92.11669
26 Dihedral Cl1 C2 C3 C5 -87.79641
27 Dihedral C2 C3 C5 Cl6 -87.50271
28 Dihedral C2 C3 C5 H9 156.41070
29 Dihedral C2 C3 C5 H10 28.37202
30 Dihedral H4 C3 C2 H7 -151.97336
31 Dihedral H4 C3 C2 H8 -23.97912
32 Dihedral H4 C3 C5 Cl6 92.58420
33 Dihedral H4 C3 C5 H9 -23.50239
34 Dihedral H4 C3 C5 H10 -151.54107
35 Dihedral C5 C3 C2 H7 28.11354
36 Dihedral C5 C3 C2 H8 156.10778
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 44205
iupac = 1,3-dichloropropane doublet radical
mformula = C3Cl2H5
InChI = InChI=1S/C3H5Cl2/c4-2-1-3-5/h1H,2-3H2
smiles = ClC[CH]CCl
esmiles = ClC[CH]CCl 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)} mult{2}
theory = ccsd(t)
xc = unknown
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.30 eV
---- ----
----------
----------
--- -- ---
----------
--- -- ---
-- -- -- -
6 - - - -
- - - - --
--- -- ---
---- ----
--- -- --- LUMO= 1.05 eV
HOMO= -3.94 eV ++++++++++
++ ++ ++ +
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-31.42 eV ++++++++++
spin eig occ ---------------------------- restricted -31.42 2.00 restricted -30.33 2.00 restricted -27.87 2.00 restricted -25.39 2.00 restricted -21.95 2.00 restricted -18.94 2.00 restricted -17.62 2.00 restricted -16.21 2.00 restricted -15.49 2.00 restricted -14.99 2.00 restricted -14.39 2.00 restricted -12.23 2.00 restricted -12.12 2.00 restricted -12.04 2.00 restricted -11.95 2.00 restricted -3.94 1.00 restricted 1.05 0.00 restricted 1.38 0.00 restricted 1.52 0.00 restricted 2.10 0.00 restricted 2.11 0.00 restricted 2.65 0.00 restricted 2.68 0.00 restricted 3.47 0.00 restricted 3.67 0.00 restricted 3.93 0.00 restricted 4.16 0.00 restricted 4.35 0.00 restricted 4.36 0.00 restricted 4.56 0.00 restricted 4.58 0.00 restricted 4.84 0.00 restricted 5.07 0.00 restricted 5.31 0.00 restricted 5.32 0.00 restricted 5.62 0.00 restricted 5.77 0.00 restricted 5.89 0.00 restricted 6.28 0.00 restricted 6.41 0.00 restricted 6.79 0.00 restricted 7.19 0.00 restricted 7.79 0.00 restricted 8.53 0.00 restricted 8.75 0.00 restricted 8.78 0.00 restricted 9.87 0.00 restricted 10.25 0.00 restricted 11.48 0.00 restricted 11.68 0.00 restricted 14.30 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 30 Total number of negative frequencies = 0 Number of lowest frequencies = 6 (frequency threshold = 500 ) Exact dos norm = 24.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 24.00 6.00 24.00 50.00 23.78 5.78 24.00 100.00 23.47 5.47 24.00 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 = 45.559 kcal/mol ( 0.072603) vibrational contribution to enthalpy correction = 47.808 kcal/mol ( 0.076187) vibrational contribution to Entropy = 14.976 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 = 0.076188 kcal/mol ( 47.809 kcal/mol)
- model vibrational DOS enthalpy correction = 0.076189 kcal/mol ( 47.809 kcal/mol)
- vibrational DOS Entropy = 0.000024 ( 15.044 cal/mol-k)
- model vibrational DOS Entropy = 0.000024 ( 15.045 cal/mol-k)
- original gas Energy = -1036.379845 (-650338.166 kcal/mol)
- original gas Enthalpy = -1036.299883 (-650287.989 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1036.299881 (-650287.988 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1036.299881 (-650287.988 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000132 ( 82.694 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.762 cal/mol-k,delta= 0.068)
- model DOS gas Entropy = 0.000132 ( 82.763 cal/mol-k,delta= 0.069)
- original gas Free Energy = -1036.339173 (-650312.644 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1036.339204 (-650312.664 kcal/mol, delta= -0.020)
- model DOS gas Free Energy = -1036.339204 (-650312.664 kcal/mol, delta= -0.020)
- original sol Free Energy = -1036.344815 (-650316.184 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.344846 (-650316.204 kcal/mol)
- model DOS sol Free Energy = -1036.344846 (-650316.204 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.076042 kcal/mol ( 47.717 kcal/mol)
- model vibrational DOS enthalpy correction = 0.076285 kcal/mol ( 47.870 kcal/mol)
- vibrational DOS Entropy = 0.000024 ( 15.083 cal/mol-k)
- model vibrational DOS Entropy = 0.000025 ( 15.591 cal/mol-k)
- original gas Energy = -1036.379845 (-650338.166 kcal/mol)
- original gas Enthalpy = -1036.299883 (-650287.989 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1036.300028 (-650288.080 kcal/mol, delta= -0.091)
- model DOS gas Enthalpy = -1036.299785 (-650287.928 kcal/mol, delta= 0.061)
- original gas Entropy = 0.000132 ( 82.694 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000132 ( 82.801 cal/mol-k,delta= 0.107)
- model DOS gas Entropy = 0.000133 ( 83.309 cal/mol-k,delta= 0.615)
- original gas Free Energy = -1036.339173 (-650312.644 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1036.339369 (-650312.767 kcal/mol, delta= -0.123)
- model DOS gas Free Energy = -1036.339367 (-650312.766 kcal/mol, delta= -0.122)
- original sol Free Energy = -1036.344815 (-650316.184 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.345010 (-650316.307 kcal/mol)
- model DOS sol Free Energy = -1036.345009 (-650316.306 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.075829 kcal/mol ( 47.583 kcal/mol)
- model vibrational DOS enthalpy correction = 0.076442 kcal/mol ( 47.968 kcal/mol)
- vibrational DOS Entropy = 0.000021 ( 13.384 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.540 cal/mol-k)
- original gas Energy = -1036.379845 (-650338.166 kcal/mol)
- original gas Enthalpy = -1036.299883 (-650287.989 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1036.300241 (-650288.214 kcal/mol, delta= -0.225)
- model DOS gas Enthalpy = -1036.299628 (-650287.829 kcal/mol, delta= 0.160)
- original gas Entropy = 0.000132 ( 82.694 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000129 ( 81.102 cal/mol-k,delta= -1.592)
- model DOS gas Entropy = 0.000131 ( 82.258 cal/mol-k,delta= -0.436)
- original gas Free Energy = -1036.339173 (-650312.644 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1036.338775 (-650312.394 kcal/mol, delta= 0.250)
- model DOS gas Free Energy = -1036.338711 (-650312.355 kcal/mol, delta= 0.290)
- original sol Free Energy = -1036.344815 (-650316.184 kcal/mol)
- unadjusted DOS sol Free Energy = -1036.344417 (-650315.935 kcal/mol)
- model DOS sol Free Energy = -1036.344353 (-650315.895 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 0.000 0.128
2 0.000 0.440
3 0.000 0.017
4 0.000 0.010
5 0.000 0.063
6 0.000 0.126
7 47.130 4.371
8 86.270 4.928
9 204.690 3.015
10 350.910 37.708
11 414.860 0.219
12 484.310 95.459
13 558.530 5.972
14 702.820 57.590
15 879.410 2.788
16 906.230 3.866
17 1034.540 1.280
18 1127.480 0.136
19 1160.930 25.167
20 1237.670 25.184
21 1241.430 5.320
22 1265.770 0.049
23 1417.930 3.373
24 1500.000 6.734
25 1506.190 5.840
26 3110.550 2.688
27 3116.370 1.576
28 3164.640 1.008
29 3168.980 3.048
30 3196.420 1.893
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NISAMJMNASDHKO-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21034 -3.767 -5.588 -4.737 35.260 30.523 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
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}"
20489 -56.907 -57.299 -64.641 -79.877 -45.918 AB --> A + B "ClC[CH]CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
20488 -56.907 -57.299 -64.641 -79.877 -45.918 AB --> A + B "ClC[CH]CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
20430 -1.392 -3.481 -12.896 -80.760 4.944 AB --> A + B "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClC[CH]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
20429 -1.392 -3.481 -12.896 -80.760 4.944 AB --> A + B "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClC[CH]CCl xc{m06-2x} + [Cl-] 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}"
20366 -3.504 -5.518 -15.261 -80.676 2.663 AB --> A + B "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> ClC[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
20365 -3.504 -5.518 -15.261 -80.676 2.663 AB --> A + B "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> ClC[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
17403 -603403.417 -603362.032 -603371.729 39.812 -603331.917 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
7877 -15.178 -15.628 -13.309 35.647 22.338 AB + C --> AC + B "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} --> ClC[CH2+]CCl xc{pbe} + O 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}"
7448 -3.767 -5.614 -4.821 35.319 30.499 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O 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}"
7446 0.543 -1.714 -0.143 34.689 34.547 AB + C --> AC + B "ClC[CH]CCl theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x} --> ClC[CH2+]CCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x}"
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}"
2580 -15.178 -15.633 -13.313 35.697 22.384 AB + C --> AC + B "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} --> ClC[CH2+]CCl xc{pbe} + O xc{pbe}"
2423 2.992 0.471 -8.014 -81.303 9.283 AB --> A + B "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2][CH]CCl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
2422 2.992 0.471 -8.014 -81.303 9.283 AB --> A + B "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2][CH]CCl mult{3} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
2421 -9.944 -12.465 -20.950 -81.303 -3.653 AB --> A + B "ClC[CH]CCl mult{2} + [SHE] --> [CH2][CH]CCl mult{3} + [Cl-]"
2420 -9.944 -12.465 -20.950 -81.303 -3.653 AB --> A + B "ClC[CH]CCl mult{2} + [SHE] --> [CH2][CH]CCl mult{3} + [Cl-]"
2404 0.543 -1.726 -0.156 34.689 34.534 AB + C --> AC + B "ClC[CH]CCl theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x} --> ClC[CH2+]CCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x}"
2306 -14.141 -15.439 -15.121 0.000 -15.121 AB + C --> AC + B "ClC[CH]CCl theory{pspw4} + [OH3+] theory{pspw4} --> ClC[CH2+]CCl theory{pspw4} + O theory{pspw4}"
2278 -6.649 -8.364 -7.557 35.637 28.080 AB + C --> AC + B "ClC[CH]CCl + [OH3+] --> ClC[CH2+]CCl + O"
2260 -20.264 -21.496 -20.991 0.000 -20.991 AB + C --> AC + B "ClC[CH]CCl theory{pspw} xc{pbe} + [OH3+] theory{pspw} xc{pbe} --> ClC[CH2+]CCl theory{pspw} xc{pbe} + O theory{pspw} xc{pbe}"
2198 -10.366 -11.923 -10.644 0.000 -10.644 AB + C --> AC + B "ClC[CH]CCl theory{pspw} xc{pbe0} + [OH3+] theory{pspw} xc{pbe0} --> ClC[CH2+]CCl theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0}"
2181 -3.768 -5.625 -4.832 35.360 30.528 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O 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)}"
1884 -58.832 -59.167 -66.427 -78.807 -46.634 AB --> A + B "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1883 -58.832 -59.167 -66.427 -78.807 -46.634 AB --> A + B "ClC[CH]CCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1852 -61.389 -61.762 -69.438 -79.931 -50.769 AB --> A + B "ClC[CH]CCl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> C=CCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
1851 -57.670 -57.979 -65.115 -78.735 -45.250 AB --> A + B "ClC[CH]CCl mult{2} xc{pbe} + [SHE] xc{pbe} --> C=CCCl xc{pbe} + [Cl-] xc{pbe}"
1850 -56.907 -57.324 -64.725 -79.817 -45.942 AB --> A + B "ClC[CH]CCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
1849 -65.635 -65.970 -73.230 -78.807 -53.437 AB --> A + B "ClC[CH]CCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> C=CCCl xc{b3lyp} + [Cl-] xc{b3lyp}"
1848 -1.392 -3.522 -13.000 -80.720 4.879 AB --> A + B "C(C(CCl)Cl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> ClC[CH]CCl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
1847 -4.453 -6.294 -16.138 -79.973 2.489 AB --> A + B "C(C(CCl)Cl)Cl xc{pbe} + [SHE] xc{pbe} --> ClC[CH]CCl mult{2} xc{pbe} + [Cl-] xc{pbe}"
1846 -3.504 -5.506 -15.221 -80.696 2.683 AB --> A + B "C(C(CCl)Cl)Cl xc{pbe0} + [SHE] xc{pbe0} --> ClC[CH]CCl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
1845 -12.692 -14.651 -24.347 -80.274 -6.021 AB --> A + B "C(C(CCl)Cl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> ClC[CH]CCl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
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)}"
1819 3.290 1.331 -8.365 -80.274 9.962 AB --> A + B "C(C(CCl)Cl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> ClC[CH]CCl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1818 3.290 1.331 -8.365 -80.274 9.962 AB --> A + B "C(C(CCl)Cl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> ClC[CH]CCl mult{2} theory{ccsd(t)} + [Cl-] 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}"
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}"
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}"
854 -61.389 -61.762 -69.438 -79.931 -50.769 AB --> A + B "ClC[CH]CCl xc{m06-2x} + [ SHE] xc{m06-2x} --> C=CCCl xc{m06-2x} + [Cl-] xc{m06-2x}"
853 -56.907 -57.324 -64.725 -79.817 -45.942 AB --> A + B "ClC[CH]CCl xc{pbe0} + [ SHE] xc{pbe0} --> C=CCCl xc{pbe0} + [Cl-] xc{pbe0}"
852 -65.635 -65.970 -73.230 -78.807 -53.437 AB --> A + B "ClC[CH]CCl xc{b3lyp} + [ SHE] xc{b3lyp} --> C=CCCl 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}"
848 -1.392 -3.522 -13.000 -80.720 4.879 AB --> A + B "C(C(CCl)Cl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> ClC[CH]CCl xc{m06-2x} + [Cl-] xc{m06-2x}"
847 -4.453 -6.294 -16.138 -79.973 2.489 AB --> A + B "C(C(CCl)Cl)Cl xc{pbe} + [ SHE] xc{pbe} --> ClC[CH]CCl xc{pbe} + [Cl-] xc{pbe}"
846 -3.504 -5.506 -15.221 -80.696 2.683 AB --> A + B "C(C(CCl)Cl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> ClC[CH]CCl xc{pbe0} + [Cl-] xc{pbe0}"
845 -57.670 -57.979 -65.115 -78.735 -45.250 AB --> A + B "ClC[CH]CCl xc{pbe} + [ SHE] xc{pbe} --> C=CCCl xc{pbe} + [Cl-] xc{pbe}"
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"
822 -12.692 -14.651 -24.347 -80.274 -6.021 AB --> A + B "ClCC(Cl)CCl + [ SHE] --> ClC[CH]CCl + [Cl-]"
633 -20.264 -21.496 -20.991 0.000 -20.991 AB + C --> AC + B "ClC[CH]CCl theory{pspw} xc{pbe} + [OH3+] theory{pspw} xc{pbe} --> ClC[CH2+]CCl theory{pspw} xc{pbe} + O theory{pspw} xc{pbe}"
631 -15.178 -15.633 -13.313 35.697 22.384 AB + C --> AC + B "ClC[CH]CCl xc{pbe} + [OH3+] xc{pbe} --> ClC[CH2+]CCl xc{pbe} + O xc{pbe}"
630 -10.366 -11.923 -10.644 0.000 -10.644 AB + C --> AC + B "ClC[CH]CCl theory{pspw} xc{pbe0} + [OH3+] theory{pspw} xc{pbe0} --> ClC[CH2+]CCl theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0}"
629 0.544 -1.724 -0.153 34.710 34.557 AB + C --> AC + B "ClC[CH]CCl theory{dft} xc{m06-2x} + [OH3+] theory{dft} xc{m06-2x} --> ClC[CH2+]CCl theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x}"
628 -3.768 -5.625 -4.832 35.360 30.528 AB + C --> AC + B "ClC[CH]CCl xc{pbe0} + [OH3+] xc{pbe0} --> ClC[CH2+]CCl xc{pbe0} + O xc{pbe0}"
627 -14.141 -15.439 -15.121 0.000 -15.121 AB + C --> AC + B "ClC[CH]CCl theory{pspw4} + [OH3+] theory{pspw4} --> ClC[CH2+]CCl theory{pspw4} + O theory{pspw4}"
626 -6.649 -8.363 -7.556 35.637 28.080 AB + C --> AC + B "ClC[CH]CCl + [OH3+] --> ClC[CH2+]CCl + O"
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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.