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
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = [CH2]CCCl theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2} are: 44520
Use id=% instead of esmiles to print other entries.
mformula = C3Cl1H6
iupac = 1-chloropropane doublet radical
PubChem = 10899
PubChem LCSS = 10899
cas = 540-54-5
synonyms = 1-CHLOROPROPANE; 540-54-5; Propyl chloride; Propane, 1-chloro-; N-Propyl chloride; Chloropropane; n-propylchloride; UNII-TUV7462NWK; 1-propyl chloride; HSDB 5681; 1-CHLORO-PROPANE; EINECS 208-749-7; UN1278; BRN 1730771; AI3-28788; SNMVRZFUUCLYTO-UHFFFAOYSA-N; Propane, chloro-; CCRIS 9257; chloromethylethane; PrCl; 1-chloranylpropane; 1-Chloro propane; ACMC-209lcn; n-C3H7Cl; 1-Chloropropane, 98%; AC1Q2WPG; AC1L1W6T; PROPYL, 1-CHLORO-; TUV7462NWK; 26446-76-4; 4-01-00-00189 (Beilstein Handbook Reference); KSC271I4T; CHEMBL15697; DTXSID3051462; CTK1H1449; 1-Chloropropane (Propylchloride); MolPort-000-872-097; LTBB002438; KS-00000WC2; ZINC2034871; ANW-31941; MFCD00000995; STL282357; AKOS000261559; MCULE-3496412829; RP18376; RTR-019112; TRA0069466; UN 1278; AN-21327; LP082935; OR026159; OR266845; DB-052467; KB-152621; LS-119655; TR-019112; FT-0602979; FT-0632347; FT-0652683; Propyl chloride [UN1278] [Flammable liquid]; InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H; Propyl chloride [UN1278] [Flammable liquid]; 104175-EP2301925A1; A829932; I14-6079
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 = 44520
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-alpha.cube-474210-2017-10-25-14:39:16 (download)
lumo-alpha.cube-474210-2017-10-25-14:39:16 (download)
homo-beta.cube-474210-2017-10-25-14:39:16 (download)
lumo-beta.cube-474210-2017-10-25-14:39:16 (download)
mo_orbital_nwchemarrows-we24365.out-161168-2019-9-25-9:4:36 (download)
image_resset: api/image_reset/44520
Calculation performed by Eric Bylaska - we29676.emsl.pnl.gov
Numbers of cpus used for calculation = 6
Calculation walltime = 4498.600000 seconds (0 days 1 hours 14 minutes 58 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 44520
iupac = 1-chloropropane doublet radical
mformula = C3Cl1H6
inchi = InChI=1S/C3H6Cl/c1-2-3-4/h1-3H2
inchikey = YZNQITSGDRCUKE-UHFFFAOYSA-N
esmiles = [CH2]CCCl theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 2
energy = -578.042749 Hartrees
enthalpy correct.= 0.088238 Hartrees
entropy = 71.708 cal/mol-K
solvation energy = -1.576 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 2.034 kcal/mol
Honig cavity dispersion = 5.868 kcal/mol
ASA solvent accesible surface area = 234.700 Angstrom2
ASA solvent accesible volume = 220.501 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 1.79881
2 Stretch C2 C3 1.51955
3 Stretch C2 H7 1.08682
4 Stretch C2 H8 1.08608
5 Stretch C3 C4 1.48736
6 Stretch C3 H9 1.09080
7 Stretch C3 H10 1.09767
8 Stretch C4 H5 1.08028
9 Stretch C4 H6 1.07792
10 Bend Cl1 C2 C3 111.23747
11 Bend Cl1 C2 H7 106.46984
12 Bend Cl1 C2 H8 106.66200
13 Bend C3 C2 H7 111.44374
14 Bend C3 C2 H8 111.53751
15 Bend H7 C2 H8 109.24995
16 Bend C2 C3 C4 110.96139
17 Bend C2 C3 H9 109.40554
18 Bend C2 C3 H10 108.22655
19 Bend C4 C3 H9 110.85064
20 Bend C4 C3 H10 111.00123
21 Bend H9 C3 H10 106.24767
22 Bend C3 C4 H5 120.29122
23 Bend C3 C4 H6 121.01151
24 Bend H5 C4 H6 118.06912
25 Dihedral Cl1 C2 C3 C4 -178.30256
26 Dihedral Cl1 C2 C3 H9 59.07748
27 Dihedral Cl1 C2 C3 H10 -56.28294
28 Dihedral C2 C3 C4 H5 40.06245
29 Dihedral C2 C3 C4 H6 -149.19808
30 Dihedral C4 C3 C2 H7 -59.65423
31 Dihedral C4 C3 C2 H8 62.74487
32 Dihedral H5 C4 C3 H9 161.84132
33 Dihedral H5 C4 C3 H10 -80.32451
34 Dihedral H6 C4 C3 H9 -27.41921
35 Dihedral H6 C4 C3 H10 90.41496
36 Dihedral H7 C2 C3 H9 177.72581
37 Dihedral H7 C2 C3 H10 62.36540
38 Dihedral H8 C2 C3 H9 -59.87509
39 Dihedral H8 C2 C3 H10 -175.23551
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 44520
iupac = 1-chloropropane doublet radical
mformula = C3Cl1H6
InChI = InChI=1S/C3H6Cl/c1-2-3-4/h1-3H2
smiles = [CH2]CCCl
esmiles = [CH2]CCCl theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} mult{2}
theory = dft
xc = m06-2x
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
---- ---- 67.56 eV ---- ---- 67.57 eV
---------- ----------
---- ---- ---- ----
---------- ----------
---------- ----------
---------- ----------
---- ---- ---- ----
--- -- --- -- -- -- -
-- -- -- - --- -- ---
--- -- --- --- -- ---
--- -- --- --- -- ---
--- -- --- --- -- ---
-- -- -- - --- -- ---
--- -- --- -- -- -- -
---- ---- ---- ----
---------- ----------
--- -- --- --- -- ---
---- ---- ---- ----
--- -- --- --- -- ---
---- ---- ---- ----
-- -- -- - - - - - --
6 - - - - 6 - - - -
7 - - - - 6 - - - -
6 - - - - 6 - - - -
-- -- -- - - - - - --
- - - - -- -- -- -- -
9 - - - - 8 - - - -
6 - - - - 8 - - - -
7 - - - -LUMO= 0.01 eV 6 - - - -
----------LUMO= -1.14 eV
HOMO= -7.39 eV++++++++++
+++ ++ +++ HOMO= -10.11 eV++ ++ ++ +
+++ ++ +++ ++++ ++++
++++ ++++ ++++ ++++
++++++++++ ++++++++++
++++++++++ ++++++++++
++++++++++ ++++++++++
-26.39 eV++++++++++ -26.35 eV++++++++++
spin eig occ ---------------------------- alpha -26.39 1.00 alpha -23.99 1.00 alpha -20.64 1.00 alpha -18.63 1.00 alpha -15.32 1.00 alpha -14.29 1.00 alpha -13.81 1.00 alpha -12.78 1.00 alpha -12.04 1.00 alpha -11.76 1.00 alpha -10.16 1.00 alpha -10.12 1.00 alpha -7.39 1.00 alpha 0.01 0.00 alpha 0.44 0.00 alpha 0.50 0.00 alpha 0.60 0.00 alpha 1.10 0.00 alpha 1.33 0.00 alpha 1.35 0.00 alpha 2.06 0.00 alpha 2.35 0.00 alpha 2.48 0.00 alpha 2.79 0.00 alpha 2.97 0.00 alpha 3.26 0.00 alpha 3.44 0.00 alpha 3.76 0.00 alpha 3.93 0.00 alpha 4.10 0.00 alpha 4.15 0.00 alpha 4.34 0.00 alpha 4.71 0.00 alpha 4.81 0.00 alpha 4.90 0.00 alpha 5.35 0.00 alpha 5.58 0.00 alpha 5.98 0.00 alpha 6.05 0.00 alpha 7.12 0.00 alpha 7.95 0.00 alpha 8.09 0.00 alpha 8.56 0.00 alpha 8.91 0.00 alpha 11.18 0.00 alpha 11.52 0.00 alpha 11.78 0.00 alpha 11.81 0.00 alpha 12.43 0.00 alpha 12.85 0.00 alpha 13.29 0.00 alpha 13.50 0.00 alpha 13.73 0.00 alpha 13.96 0.00 alpha 14.28 0.00 alpha 14.57 0.00 alpha 14.80 0.00 alpha 15.34 0.00 alpha 15.51 0.00 alpha 15.94 0.00 alpha 16.02 0.00 alpha 16.35 0.00 alpha 16.61 0.00 alpha 16.88 0.00 alpha 17.66 0.00 alpha 18.17 0.00 alpha 18.34 0.00 alpha 19.43 0.00 alpha 19.83 0.00 alpha 21.18 0.00 alpha 21.34 0.00 alpha 21.89 0.00 alpha 22.76 0.00 alpha 24.09 0.00 alpha 24.68 0.00 alpha 25.72 0.00 alpha 26.04 0.00 alpha 27.16 0.00 alpha 28.64 0.00 alpha 29.13 0.00 alpha 30.35 0.00 alpha 30.67 0.00 alpha 31.41 0.00 alpha 32.11 0.00 alpha 32.66 0.00 alpha 33.42 0.00 alpha 33.77 0.00 alpha 34.76 0.00 alpha 35.11 0.00 alpha 35.75 0.00 alpha 36.91 0.00 alpha 37.00 0.00 alpha 37.53 0.00 alpha 38.62 0.00 alpha 39.07 0.00 alpha 39.66 0.00 alpha 40.11 0.00 alpha 40.56 0.00 alpha 41.40 0.00 alpha 41.53 0.00 alpha 42.43 0.00 alpha 42.97 0.00 alpha 43.25 0.00 alpha 44.29 0.00 alpha 44.57 0.00 alpha 46.41 0.00 alpha 47.77 0.00 alpha 49.50 0.00 alpha 63.66 0.00 alpha 63.86 0.00 alpha 65.93 0.00 alpha 66.79 0.00 alpha 67.56 0.00 beta -26.35 1.00 beta -23.64 1.00 beta -20.14 1.00 beta -18.17 1.00 beta -15.18 1.00 beta -14.07 1.00 beta -13.64 1.00 beta -12.49 1.00 beta -11.84 1.00 beta -11.63 1.00 beta -10.13 1.00 beta -10.11 1.00 beta -1.14 0.00 beta 0.06 0.00 beta 0.54 0.00 beta 0.58 0.00 beta 0.79 0.00 beta 1.18 0.00 beta 1.41 0.00 beta 1.48 0.00 beta 1.94 0.00 beta 2.29 0.00 beta 2.60 0.00 beta 2.74 0.00 beta 2.97 0.00 beta 3.16 0.00 beta 3.32 0.00 beta 3.45 0.00 beta 3.91 0.00 beta 3.97 0.00 beta 4.11 0.00 beta 4.28 0.00 beta 4.44 0.00 beta 4.77 0.00 beta 4.82 0.00 beta 5.50 0.00 beta 5.60 0.00 beta 5.98 0.00 beta 6.13 0.00 beta 7.19 0.00 beta 7.93 0.00 beta 8.26 0.00 beta 8.74 0.00 beta 8.92 0.00 beta 11.22 0.00 beta 11.53 0.00 beta 11.80 0.00 beta 11.84 0.00 beta 12.45 0.00 beta 12.83 0.00 beta 13.33 0.00 beta 13.49 0.00 beta 13.77 0.00 beta 13.93 0.00 beta 14.36 0.00 beta 14.77 0.00 beta 14.96 0.00 beta 15.32 0.00 beta 15.57 0.00 beta 15.95 0.00 beta 16.09 0.00 beta 16.44 0.00 beta 16.79 0.00 beta 16.88 0.00 beta 17.73 0.00 beta 18.32 0.00 beta 18.53 0.00 beta 19.36 0.00 beta 19.83 0.00 beta 21.07 0.00 beta 21.28 0.00 beta 21.81 0.00 beta 22.75 0.00 beta 24.06 0.00 beta 24.58 0.00 beta 25.70 0.00 beta 25.76 0.00 beta 26.81 0.00 beta 28.76 0.00 beta 29.18 0.00 beta 30.29 0.00 beta 30.71 0.00 beta 31.47 0.00 beta 32.04 0.00 beta 32.72 0.00 beta 33.51 0.00 beta 33.73 0.00 beta 34.58 0.00 beta 35.11 0.00 beta 35.87 0.00 beta 36.85 0.00 beta 36.93 0.00 beta 37.63 0.00 beta 38.66 0.00 beta 39.05 0.00 beta 39.65 0.00 beta 40.11 0.00 beta 40.62 0.00 beta 41.65 0.00 beta 41.83 0.00 beta 42.49 0.00 beta 43.00 0.00 beta 43.21 0.00 beta 44.31 0.00 beta 44.75 0.00 beta 46.48 0.00 beta 47.85 0.00 beta 49.52 0.00 beta 63.67 0.00 beta 63.87 0.00 beta 65.94 0.00 beta 66.80 0.00 beta 67.57 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 30 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 24.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 24.00 4.00 24.00 50.00 24.00 4.00 24.00 100.00 23.94 3.94 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 = 51.556 kcal/mol ( 0.082159) vibrational contribution to enthalpy correction = 53.001 kcal/mol ( 0.084463) vibrational contribution to Entropy = 7.722 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 = 0.084464 kcal/mol ( 53.002 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084462 kcal/mol ( 53.000 kcal/mol)
- vibrational DOS Entropy = 0.000012 ( 7.730 cal/mol-k)
- model vibrational DOS Entropy = 0.000012 ( 7.727 cal/mol-k)
- original gas Energy = -578.042749 (-362727.298 kcal/mol)
- original gas Enthalpy = -577.954511 (-362671.928 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.954510 (-362671.928 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -577.954512 (-362671.929 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000114 ( 71.708 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.716 cal/mol-k,delta= 0.008)
- model DOS gas Entropy = 0.000114 ( 71.713 cal/mol-k,delta= 0.005)
- original gas Free Energy = -577.988582 (-362693.308 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.988585 (-362693.310 kcal/mol, delta= -0.002)
- model DOS gas Free Energy = -577.988585 (-362693.310 kcal/mol, delta= -0.002)
- original sol Free Energy = -577.991094 (-362694.884 kcal/mol)
- unadjusted DOS sol Free Energy = -577.991097 (-362694.886 kcal/mol)
- model DOS sol Free Energy = -577.991098 (-362694.887 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.084486 kcal/mol ( 53.016 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084486 kcal/mol ( 53.016 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 7.951 cal/mol-k)
- model vibrational DOS Entropy = 0.000013 ( 7.952 cal/mol-k)
- original gas Energy = -578.042749 (-362727.298 kcal/mol)
- original gas Enthalpy = -577.954511 (-362671.928 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.954488 (-362671.914 kcal/mol, delta= 0.014)
- model DOS gas Enthalpy = -577.954487 (-362671.913 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000114 ( 71.708 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000115 ( 71.937 cal/mol-k,delta= 0.229)
- model DOS gas Entropy = 0.000115 ( 71.938 cal/mol-k,delta= 0.230)
- original gas Free Energy = -577.988582 (-362693.308 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.988667 (-362693.362 kcal/mol, delta= -0.054)
- model DOS gas Free Energy = -577.988667 (-362693.362 kcal/mol, delta= -0.054)
- original sol Free Energy = -577.991094 (-362694.884 kcal/mol)
- unadjusted DOS sol Free Energy = -577.991180 (-362694.938 kcal/mol)
- model DOS sol Free Energy = -577.991180 (-362694.938 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.084508 kcal/mol ( 53.030 kcal/mol)
- model vibrational DOS enthalpy correction = 0.084572 kcal/mol ( 53.070 kcal/mol)
- vibrational DOS Entropy = 0.000013 ( 8.460 cal/mol-k)
- model vibrational DOS Entropy = 0.000014 ( 8.558 cal/mol-k)
- original gas Energy = -578.042749 (-362727.298 kcal/mol)
- original gas Enthalpy = -577.954511 (-362671.928 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -577.954465 (-362671.899 kcal/mol, delta= 0.029)
- model DOS gas Enthalpy = -577.954402 (-362671.860 kcal/mol, delta= 0.068)
- original gas Entropy = 0.000114 ( 71.708 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000115 ( 72.446 cal/mol-k,delta= 0.738)
- model DOS gas Entropy = 0.000116 ( 72.544 cal/mol-k,delta= 0.836)
- original gas Free Energy = -577.988582 (-362693.308 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -577.988887 (-362693.499 kcal/mol, delta= -0.191)
- model DOS gas Free Energy = -577.988870 (-362693.489 kcal/mol, delta= -0.181)
- original sol Free Energy = -577.991094 (-362694.884 kcal/mol)
- unadjusted DOS sol Free Energy = -577.991399 (-362695.076 kcal/mol)
- model DOS sol Free Energy = -577.991382 (-362695.065 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.359
2 0.000 0.729
3 0.000 0.185
4 0.000 0.429
5 0.000 1.342
6 0.000 0.016
7 163.090 2.953
8 263.020 3.628
9 369.750 2.331
10 382.900 2.723
11 576.890 79.731
12 754.500 24.131
13 781.040 39.117
14 903.450 13.862
15 1020.970 0.989
16 1099.110 0.842
17 1114.230 0.093
18 1194.090 1.574
19 1286.830 24.085
20 1310.360 5.745
21 1377.000 14.546
22 1475.520 2.738
23 1486.300 3.450
24 1502.800 7.235
25 3046.570 13.633
26 3132.260 8.317
27 3156.610 15.429
28 3182.760 14.754
29 3211.380 6.628
30 3289.430 8.407
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = YZNQITSGDRCUKE-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20637 -72.199 -72.273 -80.099 -78.751 -60.250 ABCD --> BCA + D "[CH2]CCCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
7888 -248.258 -247.636 -246.501 89.686 -58.215 AB + C --> AC + B "ClCC[CH2] xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
7504 -247.324 -246.523 -245.826 89.389 -57.837 AB + C --> AC + B "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
6262 -250.110 -249.262 -248.876 89.109 -61.166 AB + C --> AC + B "ClCC[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
1914 -248.381 -247.701 -247.164 89.405 -59.159 AB + C --> AC + B "[CH2]CCCl mult{2} theory{ccsd(t)} + [OH3+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCCCl theory{ccsd(t)} + water theory{ccsd(t)}"
1896 -63.046 -63.151 -71.016 -78.792 -51.207 ABCD --> BCA + D "[CH2]CCCl mult{2} theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CC=C theory{ccsd(t)} + [Cl-] theory{ccsd(t)}"
1895 -420.422 -412.941 -405.221 257.977 -48.643 A + B --> AB "[CH2]CCCl mult{2} theory{ccsd(t)} + [H+] theory{ccsd(t)} + [SHE] theory{ccsd(t)} --> CCCCl 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)}"
1869 -67.063 -66.950 -75.120 -79.745 -56.265 ABCD --> BCA + D "[CH2]CCCl mult{2} xc{m06-2x} + [SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
1868 -64.850 -64.856 -72.018 -78.650 -52.068 ABCD --> BCA + D "[CH2]CCCl mult{2} xc{pbe} + [SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
1867 -62.558 -62.487 -70.180 -79.684 -51.264 ABCD --> BCA + D "[CH2]CCCl mult{2} xc{pbe0} + [SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
1866 -72.159 -72.264 -80.128 -78.792 -60.320 ABCD --> BCA + D "[CH2]CCCl mult{2} xc{b3lyp} + [SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
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}"
1716 -250.110 -249.274 -248.888 89.109 -61.179 AB + C --> AC + B "ClCC[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
1714 -251.190 -250.512 -249.970 89.356 -62.014 AB + C --> AC + B "ClCC[CH2] xc{b3lyp} + [OH3+] xc{b3lyp} + [SHE] xc{b3lyp} --> CCCCl xc{b3lyp} + water xc{b3lyp}"
1687 -247.324 -246.534 -245.837 89.430 -57.808 AB + C --> AC + B "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
1682 -248.258 -247.640 -246.505 89.737 -58.169 AB + C --> AC + B "ClCC[CH2] xc{pbe} + [OH3+] xc{pbe} + [SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
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}"
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}"
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}"
927 -421.136 -413.460 -405.891 257.941 -49.350 A + B --> AB "ClCC[CH2] xc{m06-2x} + [H+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCCCl xc{m06-2x}"
926 -418.868 -411.529 -403.203 257.998 -46.605 A + B --> AB "ClCC[CH2] xc{pbe} + [H+] xc{pbe} + [ SHE] xc{pbe} --> CCCCl xc{pbe}"
925 -419.911 -412.207 -404.322 257.951 -47.771 A + B --> AB "ClCC[CH2] xc{pbe0} + [H+] xc{pbe0} + [ SHE] xc{pbe0} --> CCCCl xc{pbe0}"
924 -421.946 -414.467 -406.741 257.978 -50.163 A + B --> AB "ClCC[CH2] xc{b3lyp} + [H+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCCCl xc{b3lyp}"
884 -67.063 -66.950 -75.120 -79.745 -56.265 ABCD --> BCA + D "ClCC[CH2] xc{m06-2x} + [ SHE] xc{m06-2x} --> CC=C xc{m06-2x} + [Cl-] xc{m06-2x}"
883 -64.850 -64.856 -72.018 -78.650 -52.068 ABCD --> BCA + D "ClCC[CH2] xc{pbe} + [ SHE] xc{pbe} --> CC=C xc{pbe} + [Cl-] xc{pbe}"
882 -62.558 -62.487 -70.180 -79.684 -51.264 ABCD --> BCA + D "ClCC[CH2] xc{pbe0} + [ SHE] xc{pbe0} --> CC=C xc{pbe0} + [Cl-] xc{pbe0}"
881 -72.159 -72.264 -80.128 -78.792 -60.320 ABCD --> BCA + D "ClCC[CH2] xc{b3lyp} + [ SHE] xc{b3lyp} --> CC=C xc{b3lyp} + [Cl-] xc{b3lyp}"
880 -250.109 -249.272 -248.886 89.130 -61.157 AB + C --> AC + B "ClCC[CH2] xc{m06-2x} + [OH3+] xc{m06-2x} + [ SHE] xc{m06-2x} --> CCCCl xc{m06-2x} + water xc{m06-2x}"
879 -248.258 -247.640 -246.505 89.737 -58.169 AB + C --> AC + B "ClCC[CH2] xc{pbe} + [OH3+] xc{pbe} + [ SHE] xc{pbe} --> CCCCl xc{pbe} + water xc{pbe}"
878 -247.324 -246.534 -245.837 89.430 -57.808 AB + C --> AC + B "ClCC[CH2] xc{pbe0} + [OH3+] xc{pbe0} + [ SHE] xc{pbe0} --> CCCCl xc{pbe0} + water xc{pbe0}"
877 -251.190 -250.512 -249.970 89.356 -62.014 AB + C --> AC + B "ClCC[CH2] xc{b3lyp} + [OH3+] xc{b3lyp} + [ SHE] xc{b3lyp} --> CCCCl xc{b3lyp} + water xc{b3lyp}"
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}"
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.