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 = CC(Cl)[CH2] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 47529
Use id=% instead of esmiles to print other entries.
mformula = C3Cl1H6
iupac = 2-chloropropane doublet radical
PubChem = 6361
PubChem LCSS = 6361
cas = 75-29-6
synonyms = 2-CHLOROPROPANE; Isopropyl chloride; 75-29-6; Propane, 2-chloro-; Isopropylchloride; 2-Propyl chloride; sec-Propyl chloride; Chlorodimethylmethane; Narcosop; Isoprid; UNII-VU39J8AJ2N; CCRIS 874; HSDB 5204; 2-CHLORO-PROPANE; EINECS 200-858-8; UN2356; BRN 1730782; VU39J8AJ2N; AI3-18025; ULYZAYCEDJDHCC-UHFFFAOYSA-N; 2-propylchloride; 2-chloro-propan; iso-propyl chloride; iso-C3H7Cl; ACMC-209oxu; 2-Chloropropane, 99%; AC1L1MCU; EC 200-858-8; AC1Q1PI4; AC1Q3GH6; 2-Chloropropane, >=99%; 4-01-00-00191 (Beilstein Handbook Reference); KSC377I8B; DTXSID6047739; CTK2H7480; KS-00000UDE; MolPort-003-925-224; ZINC2041292; 2-Chloropropane, analytical standard; ANW-36592; MFCD00000867; STL480907; AKOS009156966; MCULE-3190141598; RP18375; RTR-024235; TRA0077488; UN 2356; AN-23846; KB-23275; DB-021181; LS-119656; TR-024235; FT-0612007; ST24040491; 2-Chloropropane [UN2356] [Flammable liquid]; InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H; 2-Chloropropane [UN2356] [Flammable liquid]; I14-0205; J-504537; Q-200264; F0001-1898
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 = 47529
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-alpha.cube-742850-2018-7-19-22:39:5 (download)
homo-beta.cube-742850-2018-7-19-22:39:5 (download)
lumo-beta.cube-742850-2018-7-19-22:39:5 (download)
homo-alpha.cube-742850-2018-7-19-22:39:5 (download)
cosmo.xyz-742850-2018-7-19-22:39:5 (download)
mo_orbital_nwchemarrows-we17661.out-858223-2019-10-22-18:37:4 (download)
image_resset: api/image_reset/47529
Calculation performed by Eric Bylaska - we20961.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 7561.200000 seconds (0 days 2 hours 6 minutes 1 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 47529
iupac = 2-chloropropane doublet radical
mformula = C3Cl1H6
inchi = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3
inchikey = KKZUMAMOMRDVKA-VKHMYHEASA-N
esmiles = CC(Cl)[CH2] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -577.770170 Hartrees
enthalpy correct.= 0.084534 Hartrees
entropy = 73.186 cal/mol-K
solvation energy = -2.460 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.030 kcal/mol
Honig cavity dispersion = 5.848 kcal/mol
ASA solvent accesible surface area = 233.926 Angstrom2
ASA solvent accesible volume = 218.834 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 C1 C2 1.51543
2 Stretch C1 H7 1.09620
3 Stretch C1 H8 1.09767
4 Stretch C1 H9 1.10054
5 Stretch C2 C4 1.45512
6 Stretch C2 H10 1.09538
7 Stretch C4 H5 1.08977
8 Stretch C4 H6 1.08818
9 Bend C2 C1 H7 111.23163
10 Bend C2 C1 H8 110.85902
11 Bend C2 C1 H9 109.20572
12 Bend H7 C1 H8 108.60386
13 Bend H7 C1 H9 108.49800
14 Bend H8 C1 H9 108.36741
15 Bend C1 C2 C4 116.15154
16 Bend C1 C2 H10 112.29094
17 Bend C4 C2 H10 112.52168
18 Bend C2 C4 H5 120.01079
19 Bend C2 C4 H6 120.60803
20 Bend H5 C4 H6 118.40435
21 Dihedral C1 C2 C4 H5 -30.59129
22 Dihedral C1 C2 C4 H6 160.89512
23 Dihedral C4 C2 C1 H7 174.78615
24 Dihedral C4 C2 C1 H8 53.83561
25 Dihedral C4 C2 C1 H9 -65.49316
26 Dihedral H5 C4 C2 H10 -161.97178
27 Dihedral H6 C4 C2 H10 29.51463
28 Dihedral H7 C1 C2 H10 -53.72558
29 Dihedral H8 C1 C2 H10 -174.67612
30 Dihedral H9 C1 C2 H10 65.99511
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 47529
iupac = 2-chloropropane doublet radical
mformula = C3Cl1H6
InChI = InChI=1S/C3H6Cl/c1-3(2)4/h3H,1H2,2H3
smiles = CC(Cl)[CH2]
esmiles = CC(Cl)[CH2] theory{dft} xc{pbe} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = pbe
basis = 6-311++G(2d,2p)
charge = 0
mult = 2
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Unrestricted Eigevalue Spectra
alpha beta
---------- 66.66 eV ---------- 66.84 eV
---------- ---- ----
--- -- --- ---- ----
---- ---- ---- ----
---------- ----------
---- ---- ---- ----
--- -- --- -- -- -- -
--- -- --- ---- ----
-- -- -- - -- -- -- -
--- -- --- --- -- ---
---- ---- --- -- ---
--- -- --- ---- ----
-- -- -- - -- -- -- -
---------- ----------
--- -- --- --- -- ---
---- ---- --- -- ---
---- ---- ----------
---------- ---- ----
-- -- -- - --- -- ---
---- ---- ---- ----
--- -- --- --- -- ---
7 - - - - 8 - - - -
- - - - -- - - - - --
6 - - - - 6 - - - -
--- -- --- ---- ----
--- -- --- -- -- -- -
-- -- -- - --- -- ---
9 - - - - 11 - - - -
9 - - - - 7 - - - -
- - - - -- - - - - --
----------LUMO= -0.99 eV ----------
----------LUMO= -3.67 eV
HOMO= -5.48 eV++++++++++
++++ ++++ HOMO= -7.32 eV++++ ++++
+++ ++ +++ +++ ++ +++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++
++++++++++
++++++++++ ++++++++++
-21.39 eV++++++++++ -21.20 eV++++++++++
spin eig occ ---------------------------- alpha -21.39 1.00 alpha -19.00 1.00 alpha -17.25 1.00 alpha -14.37 1.00 alpha -11.86 1.00 alpha -11.12 1.00 alpha -10.69 1.00 alpha -9.44 1.00 alpha -9.16 1.00 alpha -8.95 1.00 alpha -7.58 1.00 alpha -7.39 1.00 alpha -5.48 1.00 alpha -0.99 0.00 alpha -0.42 0.00 alpha 0.22 0.00 alpha 0.26 0.00 alpha 0.57 0.00 alpha 1.00 0.00 alpha 1.22 0.00 alpha 1.36 0.00 alpha 1.73 0.00 alpha 1.90 0.00 alpha 2.16 0.00 alpha 2.51 0.00 alpha 2.79 0.00 alpha 2.81 0.00 alpha 2.85 0.00 alpha 3.09 0.00 alpha 3.11 0.00 alpha 3.45 0.00 alpha 3.53 0.00 alpha 3.68 0.00 alpha 3.90 0.00 alpha 4.09 0.00 alpha 4.21 0.00 alpha 4.54 0.00 alpha 4.95 0.00 alpha 5.33 0.00 alpha 5.79 0.00 alpha 6.38 0.00 alpha 6.88 0.00 alpha 7.00 0.00 alpha 8.08 0.00 alpha 9.53 0.00 alpha 9.58 0.00 alpha 10.12 0.00 alpha 10.73 0.00 alpha 10.90 0.00 alpha 11.04 0.00 alpha 11.47 0.00 alpha 11.63 0.00 alpha 11.86 0.00 alpha 12.13 0.00 alpha 12.33 0.00 alpha 13.03 0.00 alpha 13.36 0.00 alpha 13.63 0.00 alpha 13.99 0.00 alpha 14.21 0.00 alpha 14.38 0.00 alpha 14.59 0.00 alpha 14.75 0.00 alpha 14.93 0.00 alpha 15.24 0.00 alpha 16.00 0.00 alpha 16.08 0.00 alpha 16.78 0.00 alpha 17.75 0.00 alpha 18.21 0.00 alpha 19.31 0.00 alpha 20.01 0.00 alpha 20.50 0.00 alpha 20.78 0.00 alpha 22.49 0.00 alpha 23.85 0.00 alpha 24.33 0.00 alpha 25.48 0.00 alpha 25.84 0.00 alpha 26.49 0.00 alpha 27.33 0.00 alpha 27.82 0.00 alpha 29.48 0.00 alpha 30.09 0.00 alpha 30.45 0.00 alpha 30.71 0.00 alpha 31.48 0.00 alpha 32.31 0.00 alpha 32.69 0.00 alpha 33.53 0.00 alpha 34.29 0.00 alpha 34.35 0.00 alpha 35.62 0.00 alpha 36.08 0.00 alpha 36.95 0.00 alpha 37.48 0.00 alpha 38.04 0.00 alpha 38.25 0.00 alpha 38.66 0.00 alpha 39.02 0.00 alpha 39.50 0.00 alpha 40.72 0.00 alpha 41.19 0.00 alpha 41.77 0.00 alpha 42.20 0.00 alpha 44.84 0.00 alpha 45.99 0.00 alpha 47.56 0.00 alpha 60.63 0.00 alpha 61.02 0.00 alpha 63.00 0.00 alpha 63.55 0.00 alpha 63.99 0.00 alpha 65.68 0.00 alpha 66.66 0.00 beta -21.20 1.00 beta -18.79 1.00 beta -16.85 1.00 beta -14.14 1.00 beta -11.72 1.00 beta -10.98 1.00 beta -10.53 1.00 beta -9.28 1.00 beta -9.07 1.00 beta -8.84 1.00 beta -7.46 1.00 beta -7.32 1.00 beta -3.67 0.00 beta -0.69 0.00 beta -0.34 0.00 beta 0.26 0.00 beta 0.35 0.00 beta 0.72 0.00 beta 1.05 0.00 beta 1.27 0.00 beta 1.44 0.00 beta 1.88 0.00 beta 1.99 0.00 beta 2.28 0.00 beta 2.57 0.00 beta 2.85 0.00 beta 2.94 0.00 beta 3.10 0.00 beta 3.19 0.00 beta 3.26 0.00 beta 3.51 0.00 beta 3.65 0.00 beta 3.84 0.00 beta 3.99 0.00 beta 4.16 0.00 beta 4.29 0.00 beta 4.61 0.00 beta 5.08 0.00 beta 5.41 0.00 beta 5.96 0.00 beta 6.57 0.00 beta 7.00 0.00 beta 7.14 0.00 beta 8.17 0.00 beta 9.60 0.00 beta 9.77 0.00 beta 10.29 0.00 beta 10.87 0.00 beta 11.02 0.00 beta 11.12 0.00 beta 11.54 0.00 beta 11.74 0.00 beta 11.95 0.00 beta 12.43 0.00 beta 12.47 0.00 beta 13.29 0.00 beta 13.72 0.00 beta 13.93 0.00 beta 14.25 0.00 beta 14.38 0.00 beta 14.55 0.00 beta 14.80 0.00 beta 15.01 0.00 beta 15.19 0.00 beta 15.47 0.00 beta 16.11 0.00 beta 16.30 0.00 beta 16.96 0.00 beta 17.97 0.00 beta 18.34 0.00 beta 19.39 0.00 beta 20.14 0.00 beta 20.88 0.00 beta 20.95 0.00 beta 22.68 0.00 beta 24.04 0.00 beta 24.73 0.00 beta 25.57 0.00 beta 25.98 0.00 beta 26.71 0.00 beta 27.50 0.00 beta 28.07 0.00 beta 29.66 0.00 beta 30.17 0.00 beta 30.58 0.00 beta 31.11 0.00 beta 31.72 0.00 beta 32.58 0.00 beta 32.92 0.00 beta 33.69 0.00 beta 34.44 0.00 beta 34.57 0.00 beta 35.73 0.00 beta 36.28 0.00 beta 37.09 0.00 beta 37.59 0.00 beta 38.10 0.00 beta 38.40 0.00 beta 38.77 0.00 beta 39.16 0.00 beta 39.72 0.00 beta 40.89 0.00 beta 41.39 0.00 beta 41.89 0.00 beta 42.31 0.00 beta 44.98 0.00 beta 46.11 0.00 beta 47.68 0.00 beta 60.74 0.00 beta 61.07 0.00 beta 63.08 0.00 beta 63.62 0.00 beta 64.17 0.00 beta 65.89 0.00 beta 66.84 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 24.00 6.00 24.00 100.00 23.99 5.99 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 = 48.966 kcal/mol ( 0.078033) vibrational contribution to enthalpy correction = 50.677 kcal/mol ( 0.080759) vibrational contribution to Entropy = 8.888 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 = 0.080760 kcal/mol ( 50.678 kcal/mol)
- model vibrational DOS enthalpy correction = 0.080760 kcal/mol ( 50.678 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 8.896 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.897 cal/mol-k)
- original gas Energy = -577.770170 (-362556.253 kcal/mol)
- original gas Enthalpy = -577.685636 (-362503.207 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.685635 (-362503.206 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -577.685634 (-362503.206 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000117 ( 73.186 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000117 ( 73.194 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000117 ( 73.194 cal/mol-k,delta= 0.008)
- original gas Free Energy = -577.720409 (-362525.027 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.720412 (-362525.029 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -577.720411 (-362525.029 kcal/mol, delta= -0.002)
- original sol Free Energy = -577.724330 (-362527.487 kcal/mol)
- unadjusted DOS sol Free Energy = -577.724332 (-362527.489 kcal/mol)
- model DOS sol Free Energy = -577.724332 (-362527.489 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.080786 kcal/mol ( 50.694 kcal/mol)
- model vibrational DOS enthalpy correction = 0.080786 kcal/mol ( 50.694 kcal/mol)
- vibrational DOS Entropy = 0.000014 ( 9.094 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 9.094 cal/mol-k)
- original gas Energy = -577.770170 (-362556.253 kcal/mol)
- original gas Enthalpy = -577.685636 (-362503.207 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.685608 (-362503.189 kcal/mol, delta= 0.017)
- model DOS gas Enthalpy = -577.685608 (-362503.189 kcal/mol, delta= 0.017)
- original gas Entropy = 0.000117 ( 73.186 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000117 ( 73.392 cal/mol-k,delta= 0.206)
- model DOS gas Entropy = 0.000117 ( 73.392 cal/mol-k,delta= 0.206)
- original gas Free Energy = -577.720409 (-362525.027 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.720479 (-362525.071 kcal/mol, delta= -0.044)
- model DOS gas Free Energy = -577.720479 (-362525.071 kcal/mol, delta= -0.044)
- original sol Free Energy = -577.724330 (-362527.487 kcal/mol)
- unadjusted DOS sol Free Energy = -577.724400 (-362527.531 kcal/mol)
- model DOS sol Free Energy = -577.724400 (-362527.531 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.080857 kcal/mol ( 50.738 kcal/mol)
- model vibrational DOS enthalpy correction = 0.080874 kcal/mol ( 50.749 kcal/mol)
- vibrational DOS Entropy = 0.000016 ( 9.809 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 9.831 cal/mol-k)
- original gas Energy = -577.770170 (-362556.253 kcal/mol)
- original gas Enthalpy = -577.685636 (-362503.207 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.685538 (-362503.145 kcal/mol, delta= 0.061)
- model DOS gas Enthalpy = -577.685521 (-362503.134 kcal/mol, delta= 0.072)
- original gas Entropy = 0.000117 ( 73.186 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000118 ( 74.107 cal/mol-k,delta= 0.921)
- model DOS gas Entropy = 0.000118 ( 74.129 cal/mol-k,delta= 0.943)
- original gas Free Energy = -577.720409 (-362525.027 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.720749 (-362525.240 kcal/mol, delta= -0.213)
- model DOS gas Free Energy = -577.720742 (-362525.236 kcal/mol, delta= -0.209)
- original sol Free Energy = -577.724330 (-362527.487 kcal/mol)
- unadjusted DOS sol Free Energy = -577.724669 (-362527.701 kcal/mol)
- model DOS sol Free Energy = -577.724663 (-362527.696 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.070
2 0.000 0.566
3 0.000 1.064
4 0.000 0.417
5 0.000 0.424
6 0.000 1.121
7 237.240 0.645
8 277.990 7.486
9 280.020 2.690
10 323.030 37.408
11 403.930 5.877
12 453.700 25.111
13 679.570 78.259
14 874.700 1.671
15 911.140 3.101
16 992.940 11.081
17 1115.760 4.675
18 1143.030 5.995
19 1183.880 3.799
20 1333.590 1.486
21 1363.280 12.084
22 1422.630 13.234
23 1440.200 3.910
24 1445.010 6.235
25 2978.330 5.269
26 3032.440 16.536
27 3043.440 8.425
28 3064.150 19.987
29 3083.530 5.635
30 3185.210 15.737
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = KKZUMAMOMRDVKA-VKHMYHEASA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21057 -8.784 -11.285 -19.919 -78.884 -0.202 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
21056 -8.784 -11.285 -19.919 -78.884 -0.202 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
20743 -68.454 -68.347 -76.437 -78.097 -55.934 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
20742 -68.454 -68.347 -76.437 -78.097 -55.934 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
20617 -59.426 -59.343 -67.508 -78.932 -47.839 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
20616 -59.426 -59.343 -67.508 -78.932 -47.839 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
20547 -419.142 -411.778 -403.997 258.451 -46.946 A + B --> AB "[CH2]C(C)Cl xc{pbe0} + [H+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0}"
20543 -246.555 -246.094 -245.502 89.890 -57.012 AB + C --> AC + B "[CH2]C(C)Cl xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
20400 -0.566 -3.152 -11.815 -79.523 7.263 AB --> A + B "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
20399 -0.566 -3.152 -11.815 -79.523 7.263 AB --> A + B "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
20363 -0.722 -3.115 -11.816 -79.043 7.741 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
20362 -0.722 -3.115 -11.816 -79.043 7.741 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
14771 -59.823 -59.746 -67.875 -78.137 -47.412 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14770 -59.823 -59.746 -67.875 -78.137 -47.412 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14763 -420.163 -412.863 -405.064 258.371 -48.093 A + B --> AB "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)}"
14748 3.952 1.440 -7.213 -78.794 12.594 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14747 3.952 1.440 -7.213 -78.794 12.594 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
14719 -248.122 -247.623 -247.007 89.799 -58.608 AB + C --> AC + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
7912 -246.705 -246.325 -245.631 90.360 -56.672 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe} + water xc{pbe}"
7567 -246.555 -246.095 -245.503 89.910 -56.993 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
7561 -249.326 -248.775 -248.330 89.331 -60.399 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
1947 -248.303 -247.805 -247.189 89.799 -58.790 AB + C --> AC + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)} + water theory{ccsd(t)}"
1944 -249.326 -248.788 -248.343 89.331 -60.412 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
1943 -246.705 -246.330 -245.636 90.410 -56.626 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe} + water xc{pbe}"
1942 -246.555 -246.106 -245.514 89.950 -56.963 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
1941 -249.674 -249.176 -248.560 89.749 -60.211 AB + C --> AC + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(C)Cl xc{b3lyp} + water xc{b3lyp}"
1901 -60.004 -59.927 -68.057 -78.137 -47.594 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1900 -60.004 -59.927 -68.057 -78.137 -47.594 AB --> A + B "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1899 -420.344 -413.045 -405.245 258.371 -48.274 A + B --> AB "[CH2]C(C)Cl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC(C)Cl theory{ccsd(t)}"
1898 4.134 1.621 -7.031 -78.794 12.775 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1897 4.134 1.621 -7.031 -78.794 12.775 AB --> A + B "CC(CCl)Cl theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> [CH2]C(C)Cl mult{2} theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1877 -60.831 -60.702 -68.664 -77.706 -47.769 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
1876 -60.831 -60.702 -68.664 -77.706 -47.769 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
1875 0.253 -2.390 -11.029 -79.272 8.299 AB --> A + B "CC(CCl)Cl xc{m06-2x} + [SHE] xc{m06-2x} --> [CH2]C(C)Cl mult{2} xc{m06-2x} + [Cl-] xc{m06-2x}"
1874 -0.722 -3.118 -11.795 -78.943 7.862 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
1873 -0.722 -3.118 -11.795 -78.943 7.862 AB --> A + B "CC(CCl)Cl xc{pbe} + [SHE] xc{pbe} --> [CH2]C(C)Cl mult{2} xc{pbe} + [Cl-] xc{pbe}"
1872 -0.566 -3.151 -11.814 -79.543 7.244 AB --> A + B "CC(CCl)Cl xc{pbe0} + [SHE] xc{pbe0} --> [CH2]C(C)Cl mult{2} xc{pbe0} + [Cl-] xc{pbe0}"
1871 -8.784 -11.297 -19.949 -78.794 -0.143 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
1870 -8.784 -11.297 -19.949 -78.794 -0.143 AB --> A + B "CC(CCl)Cl xc{b3lyp} + [SHE] xc{b3lyp} --> [CH2]C(C)Cl mult{2} xc{b3lyp} + [Cl-] xc{b3lyp}"
1826 -63.474 -63.247 -71.605 -79.283 -52.288 AB --> A + B "[CH2]C(C)Cl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
1825 -59.426 -59.344 -67.509 -78.912 -47.821 AB --> A + B "[CH2]C(C)Cl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
1824 -68.414 -68.337 -76.466 -78.137 -56.003 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
1823 -68.414 -68.337 -76.466 -78.137 -56.003 AB --> A + B "[CH2]C(C)Cl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
1822 -417.315 -410.218 -402.333 258.671 -45.062 A + B --> AB "[CH2]C(C)Cl mult{2} xc{pbe} + [H+] xc{pbe} + [SHE] xc{pbe} --> CC(C)Cl xc{pbe}"
1821 -420.431 -413.131 -405.331 258.371 -48.360 A + B --> AB "[CH2]C(C)Cl mult{2} xc{b3lyp} + [H+] xc{b3lyp} + [SHE] xc{b3lyp} --> CC(C)Cl xc{b3lyp}"
956 -59.426 -59.344 -67.509 -78.912 -47.821 AB --> A + B "[CH2]C(C)Cl xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
955 -0.566 -3.151 -11.814 -79.543 7.244 AB --> A + B "CC(CCl)Cl xc{pbe0} + [ SHE] xc{pbe0} --> [CH2]C(C)Cl xc{pbe0} + [Cl-] xc{pbe0}"
950 -419.142 -411.779 -403.998 258.471 -46.927 A + B --> AB "[CH2]C(C)Cl xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(C)Cl xc{pbe0}"
940 -246.555 -246.106 -245.514 89.950 -56.963 AB + C --> AC + B "[CH2]C(C)Cl xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CC(C)Cl xc{pbe0} + water xc{pbe0}"
928 -420.351 -412.974 -405.345 258.162 -48.583 A + B --> AB "[CH2]C(C)Cl xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x}"
887 -63.474 -63.247 -71.605 -79.283 -52.288 AB --> A + B "[CH2]C(C)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
886 -249.325 -248.785 -248.340 89.351 -60.389 AB + C --> AC + B "[CH2]C(C)Cl xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC(C)Cl xc{m06-2x} + water xc{m06-2x}"
885 0.253 -2.390 -11.029 -79.272 8.299 AB --> A + B "CC(CCl)Cl xc{m06-2x} + [ SHE] xc{m06-2x} --> [CH2]C(C)Cl xc{m06-2x} + [Cl-] xc{m06-2x}"
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.