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The id(s) for emsiles = ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0} are: 63131
Use id=% instead of esmiles to print other entries.
mformula = C2Cl4
iupac = 1,1,2,2-tetrachloroethene
PubChem = 31373
PubChem LCSS = 31373
cas = 127-18-4
kegg = C06789
synonyms = TETRACHLOROETHYLENE; Tetrachloroethene; 127-18-4; Perchloroethylene; Perc; Perchlorethylene; Ethene, tetrachloro-; Tetrachlorethylene; Ethylene tetrachloride; 1,1,2,2-Tetrachloroethylene; Carbon dichloride; Ankilostin; Didakene; Perclene; Tetracap; Tetraguer; Tetraleno; Tetralex; Tetropil; Perawin; Tetlen; Tetrachloraethen; PerSec; Carbon bichloride; PERK; Percloroetilene; Tetracloroetene; Fedal-UN; Tetrachlooretheen; Czterochloroetylen; 1,1,2,2-Tetrachloroethene; Percosolve; Perchlor; Perklone; Tetravec; Tetroguer; Nema; Perchloraethylen, per; Perchlorethylene, per; Perclene D; Dow-per; Dilatin PT; Perchloorethyleen, per; Antisol 1; Ethylene, tetrachloro-; Perchloroethene; Antisal 1; Rcra waste number U210; Nema, veterinary; NCI-C04580; ENT 1,860; Ethene, 1,1,2,2-tetrachloro-; Perclene TG; UNII-TJ904HH8SN; UN 1897; TJ904HH8SN; CHEBI:17300; MFCD00000834; Percosolv; Caswell No. 827; C2Cl4; Percloroetilene [Italian]; Tetrachlooretheen [Dutch]; Tetrachloraethen [German]; Tetracloroetene [Italian]; Tetrachloroethylene, 99%, extra pure; Tetrachloroethylene, 99+%, for HPLC; Czterochloroetylen [Polish]; Tetrachloroethylene (IUPAC); CCRIS 579; HSDB 124; Perchloorethyleen, per [Dutch]; Perchloraethylen, per [German]; Perchlorethylene, per [French]; Tetrachloroethene 100 microg/mL in Methanol; NSC 9777; Tetrachloroethylene, 99+%, spectrophotometric grade; EINECS 204-825-9; UN1897; Tetrachloroethylene [USP]; RCRA waste no. U210; EPA Pesticide Chemical Code 078501; BRN 1361721; Tetrachlorathen; Perchlorothylene; AI3-01860; tetrachloro-ethene; tetrachloro-ethylene; Nema (VAN); WLN: GYGUYGG; ACMC-209tch; Freon 1110; Tetrachlooretheen(DUTCH); Tetrachloraethen(GERMAN); Percloroetilene(ITALIAN); Tetracloroetene(ITALIAN); DSSTox_CID_1319; bmse000633; Czterochloroetylen(POLISH); EC 204-825-9; 1,2,2-Tetrachloroethylene; DSSTox_RID_76079; DSSTox_GSID_21319; SCHEMBL23022; 4-01-00-00715 (Beilstein Handbook Reference); BIDD:ER0346; 1,1,2,2-tetrachloro-ethene; Perchloorethyleen, per(DUTCH); Perchloraethylen, per(GERMAN); Perchlorethylene, per(FRENCH); Perchloroethylene Reagent Grade; CHEMBL114062; 1,1,2, 2-Tetrachloroethylene; DTXSID2021319; Tetrachloroethylene, >=99.5%; NSC9777; Tetrachloroethylene, UV/IR-Grade; NSC-9777; ZINC8214691; 1,1,2,2-tetrakis(chloranyl)ethene; Tox21_201196; ANW-42303; AKOS009031593; MCULE-3770837074; NE10055; Tetrachloroethylene, analytical standard; Tetrachloroethylene, anhydrous, >=99%; NCGC00090944-01; NCGC00090944-02; NCGC00090944-03; NCGC00258748-01; CAS-127-18-4; Tetrachloroethylene [UN1897] [Poison]; Tetrachloroethylene, for HPLC, >=99.9%; Tetrachloroethylene, ReagentPlus(R), 99%; DB-041854; Tetrachloroethylene, for synthesis, 99.0%; FT-0631739; FT-0674946; S0641; Tetrachloroethylene, ACS reagent, >=99.0%; EN300-19890; Tetrachloroethene 1000 microg/mL in Methanol; Tetrachloroethene 5000 microg/mL in Methanol; C06789; F 1110; 1,1,2,2-Tetrachloroethylene (ACD/Name 4.0); 33441-EP2275417A2; 33441-EP2284162A2; 33441-EP2284163A2; 33441-EP2311815A1; 74304-EP2295399A2; 74304-EP2308857A1; 74304-EP2380568A1; Tetrachloroethylene, SAJ first grade, >=98.0%; A805656; Q410772; Tetrachloroethylene, SAJ special grade, >=99.0%; J-524851; Tetrachloroethylene, UV HPLC spectroscopic, 99.9%; BRD-K68386748-001-01-2; F0001-0391; Tetrachloroethylene, Ultrapure, Spectrophotometric Grade; Density Standard 1623 kg/m3, H&D Fitzgerald Ltd. Quality
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 = 63131
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-100952-2021-9-27-17:37:2 (download)
lumo-restricted.cube-100952-2021-9-27-17:37:2 (download)
cosmo.xyz-100952-2021-9-27-17:37:2 (download)
mo_orbital_tifany-133554.out00-121316-2021-11-14-14:44:28 (download)
image_resset: api/image_reset/63131
Calculation performed by Eric Bylaska - arrow14.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 1682.500000 seconds (0 days 0 hours 28 minutes 2 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 63131
iupac = 1,1,2,2-tetrachloroethene
mformula = C2Cl4
inchi = InChI=1S/C2Cl4/c3-1(4)2(5)6
inchikey = CYTYCFOTNPOANT-UHFFFAOYSA-N
esmiles = ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -1917.101978 Hartrees
enthalpy correct.= 0.022674 Hartrees
entropy = 84.254 cal/mol-K
solvation energy = 1.790 kcal/mol solvation_type = COSMO-SMD
Sitkoff cavity dispersion = 2.186 kcal/mol
Honig cavity dispersion = 6.628 kcal/mol
ASA solvent accesible surface area = 265.118 Angstrom2
ASA solvent accesible volume = 278.178 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 6
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 C2 1.72913
2 Stretch C2 C3 1.33748
3 Stretch C2 Cl6 1.72911
4 Stretch C3 Cl4 1.72929
5 Stretch C3 Cl5 1.72929
6 Bend Cl1 C2 C3 122.52946
7 Bend Cl1 C2 Cl6 114.93962
8 Bend C3 C2 Cl6 122.53092
9 Bend C2 C3 Cl4 122.53481
10 Bend C2 C3 Cl5 122.53467
11 Bend Cl4 C3 Cl5 114.93052
12 Dihedral Cl1 C2 C3 Cl4 -179.99996
13 Dihedral Cl1 C2 C3 Cl5 -0.00002
14 Dihedral Cl4 C3 C2 Cl6 0.00022
15 Dihedral Cl5 C3 C2 Cl6 -179.99984
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 63131
iupac = 1,1,2,2-tetrachloroethene
mformula = C2Cl4
InChI = InChI=1S/C2Cl4/c3-1(4)2(5)6
smiles = ClC(=C(Cl)Cl)Cl
esmiles = ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO-SMD
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
-- -- -- - 67.28 eV
--- -- ---
6 - - - -
- - - - --
--- -- ---
----------
--- -- ---
---- ----
----------
----------
----------
--- -- ---
----------
----------
----------
--- -- ---
--- -- ---
-- -- -- -
---- ----
-- -- -- -
----------
7 - - - -
12 - - - -
6 - - - -
--- -- ---
-- -- -- -
8 - - - -
9 - - - -
-- -- -- -
-- -- -- - LUMO= -1.34 eV
HOMO= -7.24 eV ++++++++++
+ + + + ++
++++ ++++
++++ ++++
+++ ++ +++
++++++++++
++++++++++
++++ ++++
-26.36 eV ++++++++++
spin eig occ ---------------------------- restricted -26.36 2.00 restricted -24.91 2.00 restricted -23.81 2.00 restricted -23.20 2.00 restricted -20.29 2.00 restricted -15.69 2.00 restricted -14.17 2.00 restricted -14.13 2.00 restricted -12.47 2.00 restricted -12.20 2.00 restricted -10.66 2.00 restricted -10.19 2.00 restricted -9.87 2.00 restricted -9.78 2.00 restricted -9.64 2.00 restricted -9.46 2.00 restricted -8.71 2.00 restricted -7.24 2.00 restricted -1.34 0.00 restricted -1.01 0.00 restricted -0.84 0.00 restricted -0.71 0.00 restricted 0.11 0.00 restricted 0.89 0.00 restricted 1.02 0.00 restricted 1.12 0.00 restricted 1.36 0.00 restricted 1.76 0.00 restricted 2.12 0.00 restricted 2.15 0.00 restricted 2.19 0.00 restricted 2.87 0.00 restricted 2.94 0.00 restricted 3.00 0.00 restricted 3.23 0.00 restricted 3.41 0.00 restricted 3.42 0.00 restricted 3.47 0.00 restricted 3.77 0.00 restricted 4.00 0.00 restricted 4.72 0.00 restricted 4.94 0.00 restricted 5.14 0.00 restricted 5.66 0.00 restricted 5.82 0.00 restricted 6.38 0.00 restricted 6.64 0.00 restricted 8.46 0.00 restricted 8.75 0.00 restricted 8.87 0.00 restricted 9.68 0.00 restricted 10.22 0.00 restricted 10.33 0.00 restricted 10.36 0.00 restricted 10.66 0.00 restricted 10.83 0.00 restricted 10.95 0.00 restricted 11.27 0.00 restricted 11.33 0.00 restricted 11.34 0.00 restricted 11.43 0.00 restricted 11.98 0.00 restricted 11.99 0.00 restricted 12.14 0.00 restricted 12.30 0.00 restricted 12.37 0.00 restricted 12.37 0.00 restricted 12.45 0.00 restricted 13.14 0.00 restricted 13.15 0.00 restricted 13.98 0.00 restricted 14.15 0.00 restricted 14.25 0.00 restricted 14.33 0.00 restricted 14.60 0.00 restricted 14.98 0.00 restricted 16.85 0.00 restricted 17.22 0.00 restricted 17.66 0.00 restricted 17.97 0.00 restricted 18.77 0.00 restricted 18.98 0.00 restricted 20.58 0.00 restricted 21.18 0.00 restricted 21.38 0.00 restricted 22.14 0.00 restricted 22.57 0.00 restricted 23.49 0.00 restricted 24.17 0.00 restricted 24.37 0.00 restricted 24.45 0.00 restricted 25.38 0.00 restricted 27.53 0.00 restricted 28.74 0.00 restricted 31.87 0.00 restricted 32.74 0.00 restricted 33.13 0.00 restricted 33.72 0.00 restricted 35.06 0.00 restricted 36.95 0.00 restricted 38.78 0.00 restricted 46.10 0.00 restricted 46.35 0.00 restricted 47.61 0.00 restricted 47.92 0.00 restricted 49.07 0.00 restricted 51.33 0.00 restricted 59.84 0.00 restricted 60.05 0.00 restricted 60.11 0.00 restricted 60.93 0.00 restricted 61.82 0.00 restricted 61.97 0.00 restricted 62.37 0.00 restricted 62.45 0.00 restricted 62.85 0.00 restricted 63.24 0.00 restricted 63.37 0.00 restricted 63.76 0.00 restricted 63.79 0.00 restricted 64.39 0.00 restricted 64.70 0.00 restricted 64.85 0.00 restricted 65.87 0.00 restricted 66.53 0.00 restricted 66.71 0.00 restricted 66.96 0.00 restricted 67.28 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 18 Total number of negative frequencies = 0 Number of lowest frequencies = 7 (frequency threshold = 500 ) Exact dos norm = 12.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 12.00 7.00 12.00 50.00 11.97 6.97 12.00 100.00 11.79 6.79 12.00 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 = 9.546 kcal/mol ( 0.015213) vibrational contribution to enthalpy correction = 11.859 kcal/mol ( 0.018899) vibrational contribution to Entropy = 13.510 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 = 0.018901 kcal/mol ( 11.860 kcal/mol)
- model vibrational DOS enthalpy correction = 0.018897 kcal/mol ( 11.858 kcal/mol)
- vibrational DOS Entropy = 0.000022 ( 13.531 cal/mol-k)
- model vibrational DOS Entropy = 0.000022 ( 13.525 cal/mol-k)
- original gas Energy = -1917.101978 (-1202999.644 kcal/mol)
- original gas Enthalpy = -1917.079304 (-1202985.416 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1917.079302 (-1202985.415 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -1917.079306 (-1202985.417 kcal/mol, delta= -0.002)
- original gas Entropy = 0.000134 ( 84.254 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000134 ( 84.275 cal/mol-k,delta= 0.021)
- model DOS gas Entropy = 0.000134 ( 84.269 cal/mol-k,delta= 0.015)
- original gas Free Energy = -1917.119335 (-1203010.536 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1917.119344 (-1203010.542 kcal/mol, delta= -0.005)
- model DOS gas Free Energy = -1917.119345 (-1203010.542 kcal/mol, delta= -0.006)
- original sol Free Energy = -1917.116483 (-1203008.746 kcal/mol)
- unadjusted DOS sol Free Energy = -1917.116491 (-1203008.752 kcal/mol)
- model DOS sol Free Energy = -1917.116492 (-1203008.752 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.018912 kcal/mol ( 11.867 kcal/mol)
- model vibrational DOS enthalpy correction = 0.018940 kcal/mol ( 11.885 kcal/mol)
- vibrational DOS Entropy = 0.000022 ( 14.058 cal/mol-k)
- model vibrational DOS Entropy = 0.000022 ( 14.106 cal/mol-k)
- original gas Energy = -1917.101978 (-1202999.644 kcal/mol)
- original gas Enthalpy = -1917.079304 (-1202985.416 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1917.079291 (-1202985.408 kcal/mol, delta= 0.008)
- model DOS gas Enthalpy = -1917.079263 (-1202985.390 kcal/mol, delta= 0.026)
- original gas Entropy = 0.000134 ( 84.254 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000135 ( 84.802 cal/mol-k,delta= 0.548)
- model DOS gas Entropy = 0.000135 ( 84.850 cal/mol-k,delta= 0.596)
- original gas Free Energy = -1917.119335 (-1203010.536 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1917.119583 (-1203010.692 kcal/mol, delta= -0.156)
- model DOS gas Free Energy = -1917.119578 (-1203010.688 kcal/mol, delta= -0.152)
- original sol Free Energy = -1917.116483 (-1203008.746 kcal/mol)
- unadjusted DOS sol Free Energy = -1917.116731 (-1203008.902 kcal/mol)
- model DOS sol Free Energy = -1917.116725 (-1203008.898 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.018839 kcal/mol ( 11.822 kcal/mol)
- model vibrational DOS enthalpy correction = 0.019077 kcal/mol ( 11.971 kcal/mol)
- vibrational DOS Entropy = 0.000023 ( 14.293 cal/mol-k)
- model vibrational DOS Entropy = 0.000023 ( 14.706 cal/mol-k)
- original gas Energy = -1917.101978 (-1202999.644 kcal/mol)
- original gas Enthalpy = -1917.079304 (-1202985.416 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -1917.079363 (-1202985.453 kcal/mol, delta= -0.038)
- model DOS gas Enthalpy = -1917.079126 (-1202985.304 kcal/mol, delta= 0.112)
- original gas Entropy = 0.000134 ( 84.254 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000136 ( 85.037 cal/mol-k,delta= 0.783)
- model DOS gas Entropy = 0.000136 ( 85.450 cal/mol-k,delta= 1.196)
- original gas Free Energy = -1917.119335 (-1203010.536 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -1917.119767 (-1203010.807 kcal/mol, delta= -0.271)
- model DOS gas Free Energy = -1917.119726 (-1203010.781 kcal/mol, delta= -0.245)
- original sol Free Energy = -1917.116483 (-1203008.746 kcal/mol)
- unadjusted DOS sol Free Energy = -1917.116914 (-1203009.017 kcal/mol)
- model DOS sol Free Energy = -1917.116874 (-1203008.991 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.011
2 -0.000 0.018
3 0.000 0.003
4 0.000 0.007
5 0.000 0.011
6 0.000 0.009
7 97.740 0.003
8 179.060 0.652
9 237.000 0.001
10 290.210 0.255
11 314.860 0.320
12 344.620 0.000
13 441.750 0.000
14 558.620 0.000
15 768.490 46.617
16 873.510 132.090
17 962.580 0.001
18 1612.280 0.000
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = CYTYCFOTNPOANT-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20710 -288845.589 -288845.589 -288848.739 -324.310 -288975.849 AB + C --> AC + B "ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC=C(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
20287 -288845.589 -288845.589 -288848.739 177.453 -288474.086 AB + C --> AC + B "ClC(=C(Cl)Cl)Cl + [H+] + 2 [SHE] --> ClC=C(Cl)Cl + [Cl-]"
7880 -433.410 -428.235 -429.311 -325.720 -557.831 AB + C --> AC + B "ClC(=C(Cl)Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [H+] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + 2 [SHE] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} --> ClC=C(Cl)Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} + [Cl-] theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD}"
7735 -420.457 -415.483 -416.504 177.300 -42.004 AB + C --> AC + B "ClC(=C(Cl)Cl)Cl xc{pbe} + [H+] xc{pbe} + 2 [SHE] xc{pbe} --> ClC=C(Cl)Cl xc{pbe} + [Cl-] xc{pbe}"
7734 -419.605 -414.615 -415.678 0.000 -218.478 AB + C --> AC + B "ClC(=C(Cl)Cl)Cl theory{pspw4} + [H+] theory{pspw4} + 2 [SHE] theory{pspw4} --> ClC=C(Cl)Cl theory{pspw4} + [Cl-] theory{pspw4}"
7732 -433.410 -428.235 -429.311 177.100 -55.012 AB + C --> AC + B "ClC(=C(Cl)Cl)Cl + [H+] + 2 [SHE] --> ClC=C(Cl)Cl + [Cl-]"
7261 -37.620 -37.698 -36.764 -2.214 -38.977 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
1676 -37.620 -37.704 -36.775 -2.204 -38.979 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
1573 -37.620 -37.704 -36.775 -2.204 -38.979 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
408 -66.346 -63.656 -62.200 14.120 -48.080 AB + C --> AC + B "ClC(Cl)=C(Cl)Cl + [OH-] --> OC(Cl)=C(Cl)Cl + [Cl-]"
64 -37.620 -37.704 -54.806 -2.204 -57.010 AB + CD --> AD + BC "ClC=C(Cl)Cl + OCl --> ClC(Cl)=C(Cl)Cl + O"
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KEYWORDs -
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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:
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reaction: ... :reaction
...
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