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 = Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 67393
Use id=% instead of esmiles to print other entries.
mformula = Cl1H1
iupac = chlorane
PubChem = 313
PubChem LCSS = 313
cas = 7647-01-0
kegg = C01327 D02057
synonyms = hydrochloric acid; hydrogen chloride; 7647-01-0; Muriatic acid; chlorane; Chlorohydric acid; Acide chlorhydrique; Chlorwasserstoff; Spirits of salt; Hydrogen chloride (HCl); Anhydrous hydrochloric acid; Chloorwaterstof; Chlorowodor; Acido cloridrico; Aqueous hydrogen chloride; chlorure d'hydrogene; Hydrochloric acid gas; Marine acid; monohydrochloride; Spirit of salt; UNII-QTT17582CB; NSC 77365; CHEBI:17883; Hydrogen chloride (acid); [HCl]; MFCD00011324; HCl; QTT17582CB; E507; Bowl Cleaner; Hydrogen chloride, 1M solution in ethyl acetate; 4-D Bowl Sanitizer; Chlorowodor [Polish]; Hydrochloric Acid Solution, 1N; Emulsion Bowl Cleaner; Caswell No. 486; Hydrogenchlorid; Chloorwaterstof [Dutch]; o-Tolidine Dihydrochloride Solution; Hydrochloric acid [JAN]; Chlorwasserstoff [German]; Hydrogen Chloride - Methanol Reagent; Titanium, Reference Standard Solution; Vanadium, Reference Standard Solution; Acido clorhidrico; Muriaticum acidum; UN 1789 (solution); Hydrochloric acid, ACS reagent, 37%; UN 1050 (anhydrous); mono hydrochloride; Acido cloridrico [Italian]; Platinum Cobalt Color Standard Solution; White Emulsion Bowl Cleaner; Acido clorhidrico [Spanish]; Varley Poly-Pak Bowl Creme; Acide chlorhydrique [French]; Hydrogen chloride (gas only); Hydrochloric Acid Solution, 0.2N (N/5); Hydrochloric Acid Solution, 0.5N (N/2); Chlorure d'hydrogene [French]; Hydrochloric acid, 0.1 N standard solution; Chloruro de hidrogeno; HSDB 545; Hydrochloric Acid Solution, 0.1N (N/10); Chloruro de hidrogeno [Spanish]; Hygeia Creme Magic Bowl Cleaner; Percleen Bowl and Urinal Cleaner; Hydrochloric acid, pure, 25% solution in water; Hydrogen chloride, ca. 0.5M solution in methanol; EINECS 231-595-7; UN1050; UN1789; UN2186; Anhydrous hydrogen chloride; Hydrochloric acid, 4N solution in 1,4-Dioxane/water; Wuest Bowl Cleaner Super Concentrated; Chlorure d'hydrogene anhydre [French]; Cloruro de hidrogeno anhidro [Spanish]; EPA Pesticide Chemical Code 045901; Hydrochloric acid, for analysis, 25% solution in water; Hydrochloric acid, pure, fuming, 37% solution in water; Chlorure d'hydrogene anhydre; Cloruro de hidrogeno anhidro; UN 2186 (refrigerated liquefied gas); chloro; chlorum; hydochloride; hydrochlorie; hydrochoride; hydrocloride; Hydrochloric acid, ACS reagent, ca. 37% solution in water; Hydrogen chloride, 1.25M solution in ethanol, AcroSeal(R); Hydrogen chloride, pure, 5 to 6N solution in 2-propanol; Salzsaeure; Hydrochloric acid [JAN:NF]; chloridohydrogen; hydro chloride; hydro-chloride; Hydrochloric acid, for analysis, fuming, 37% solution in water; Hydrogen chloride, 4N solution in 1,4-dioxane, AcroSeal(R); Hydrogen chloride, technical, 4 to 6N solution in 2-propanol; hydrogenchloride; Chloro radical; Soldering acid; chlorhydric acid; hydochloric acid; hydogen chloride; hydrochoric acid; hydrocloric acid; hydrogen chlorid; hydrogen choride; hydrogen cloride; hyrochloric acid; hyrogen chloride; Liriopesides-B; Hydrogen chloride, 5 to 6N solution in 2-propanol, AcroSeal(R); Hydrogen chloride, pure, 1N solution in diethyl ether, AcroSeal(R); Hydrogen chloride, pure, 2N solution in diethyl ether, AcroSeal(R); hvdrochloric acid; hvdrogen chloride; hydorchloric acid; hydrochioric acid; hydrochloric aicd; hydrochloric-acid; hydrogen-chloride; hyrdochloric acid; Hydrochloric ccid; Spirits of salts; Wasserstoffchlorid; monohydro-chloride; Sibiricose-A6; hydrogen ch1oride; hydro chloric acid; hydro-chloric acid; hydrochloric ac id; Varley's Ocean Blue Scented Toilet Bowl Cleaner; cloruro de hidrogeno; hydro- chloric acid; Hydrogen chloride - methanol solution; N-s/-Boc-D-lysine; H-Cl; Hydrochloric acid 37%; HCL]; Hydrochloric acid, 37%; Hydrogen chloric anhydrous; Now South Safti-Sol Brand Concentrated Bowl Cleanse with Magic Actio; Hydrochloric acid 36% by weight or more HCl; 17Cl; EC 231-595-7; Hydrochloric acid, solution; Hydrochloric acid, anhydrous; Hydrogen chloride, anhydrous; Hydrogen-chloride-anhydrous-; hydrochloric acid for technical; Hydrochloric acid (JP15/NF); Hydrochloric Acid Solution, 2N; CHEMBL1231821; DTXSID2020711; Hydrochloric acid (JP17/USP); CHEBI:23116; Hydrochloric acid solution, 1 M; Hydrochloric acid solution, 2 M; Hydrochloric acid solution, 6 M; hydrogen chloride ethanol solution; Hydrogen chloride, 4M in dioxane; DTXSID801014230; Hydrochloric Acid Concentrate, 1N; Hydrochloric acid solution, 12 M; Hydrochloric Acid Solution, 0.1N; Hydrochloric acid, AR, 35-37%; Hydrochloric acid, LR, 35-38%; Hydrochloric Acid Concentrate, 10N; Hydrochloric acid solution, 0.1 M; Hydrochloric acid solution, 0.1 N; Hydrochloric acid solution, 0.2 M; Hydrochloric acid solution, 0.5 M; Hydrochloric acid solution, 1.0 N; Hydrochloric acid, 36%, technical; NSC77365; Hydrogen Chloride - Butanol Reagent; SASRIN resin (200-400 mesh); BDBM50499188; Hydrochloric acid solution, 0.01 M; Hydrochloric acid solution, 0.02 M; Hydrochloric acid solution, 0.05 M; Hydrochloric acid, 37%, extra pure; NSC-77365; STL282413; Hydrochloric acid, p.a., 31-33%; Hydrogen chloride, 1M in acetic acid; Hydrogen chloride, refrigerated liquid; AKOS015843726; CCG-221928; DB13366; Hydrochloric acid, puriss., 30-33%; Hydrochloric acid, reagent grade, 37%; Hydrogen chloride, 1M in diethyl ether; Hydrogen chloride, 2M in diethyl ether; MCULE-7728164114; NA 1789; UN 1050; UN 1789; UN 2186; Hydrochloric acid, 1N standard solution; Hydrogen chloride, puriss., >=99.7%; Hydrogen chloride, puriss., >=99.8%; Hydrochloric acid ACS grade 36.5-38%; Hydrochloric acid, technical grade, 30%; 2647-01-0; Hydrochloric acid (acid aerosols including mists, vapors, gas, fog, and other airborne forms of any particle size); H-Lys(2,4-dichloro-Z)-OBzl (c){ HCl; Hydrochloric acid solution, puriss., 36%; 1N Hydrochloric Acid aqueous (+/-0.1N); 3N Hydrochloric Acid aqueous (+/-0.2N); 5N Hydrochloric Acid aqueous (+/-0.2N); DS-002721; Hydrochloric acid, 5% v/v aqueous solution; Hydrochloric acid, puriss. p.a., >=32%; Hydrogen chloride solution 1.6M in ethanol; Hydrogen chloride solution 3.3M in ethanol; Hydrogen chloride solution 4.0M in dioxane; Hydrogen chloride, 25% (w/w) in Methanol; FT-0627124; FT-0628063; FT-0699355; FT-0699890; FT-0699899; FT-0700010; H1060; H1062; H1202; H1203; H1277; Hydrochloric acid, 10% v/v aqueous solution; Hydrochloric acid, 50% v/v aqueous solution; Hydrochloric acid, puriss., 24.5-26.0%; Hydrochloric acid, puriss., 37.0-38.0%; Hydrogen chloride solution 1.25M in ethanol; Hydrogen chloride solution 3.0M in Methanol; Hydrogen chloride solution, 3M in 1-Butanol; Hydrogen chloride, ReagentPlus(R), >=99%; Hydrochloric Acid Solution, 0.02N (N/50); Hydrogen chloride solution, 4.0 M in dioxane; Hydrogen chloride, nominally 2.5M in ethanol; C01327; D02057; Hydrochloric Acid Solution, 0.01N (N/100); Hydrochloric acid, 0.01N Standardized Solution; Hydrochloric acid, 0.05N Standardized Solution; Hydrochloric acid, 0.1N Standardized Solution; Hydrochloric acid, 0.5N Standardized Solution; Hydrochloric acid, 1.0N Standardized Solution; Hydrochloric acid, 5.0N Standardized Solution; Hydrochloric acid, 6.0N Standardized Solution; Hydrogen chloride - Butanol Reagent (5-10%); Hydrogen chloride solution 0.1M in isopropanol; Hydrogen chloride solution 1.0M in acetic acid; Hydrogen chloride - Methanol Reagent (5-10%); Hydrogen chloride solution 1.0M in ethyl acetate; Hydrogen chloride solution 1.25M in isopropanol; Hydrogen chloride, ca 0.5M solution in methanol; 4-methyl-pyridine-2-carboxylic acid hydrochloride; Hydrochloric acid solution, puriss. p.a., >=25%; Hydrogen chloride solution 1.0 M in diethyl ether; Hydrogen chloride solution 2.0 M in diethyl ether; Hydrogen chloride solution, 1.0 M in acetic acid; Hydrogen chloride, 3M in cyclopentyl methyl ether; Q211086; Hydrochloric acid solution, 32 wt. % in H2O, FCC; Hydrochloric acid, pure, ca. 32% solution in water; Hydrochloric acid, SAJ first grade, 35.0-37.0%; Hydrochloric acid, solution [UN1789] [Corrosive]; Hydrogen chloride - ethanol solution, 3% in ethanol; Hydrogen chloride anhydrous [UN1050] [Poison gas]; Hydrogen chloride solution 3.95M-4.40M in dioxane; Hydrogen chloride solution 5.0-6.0M in isopropanol; Hydrogen chloride solution, 1.0 M in diethyl ether; Hydrogen chloride solution, 1M in isopropyl acetate; Hydrogen chloride solution, 2.0 M in diethyl ether; J-006148; Hydrochloric acid solution, BioXtra, ~0.1 M in H2O; Hydrochloric acid, Environmental Grade Plus, 33-36%; Hydrochloric acid, JIS special grade, 35.0-37.0%; Hydrochloric acid, p.a., ACS reagent, 36.5-38.0%; Hydrochloric acid, SAJ super special grade, >=35.0%; Hydrogen chloride, 3M solution in CPME, AcroSeal(R); Hydrogen chloride, anhydrous [UN1050] [Poison gas]; Hydrogen chloride - ethanol solution, 0.1 M in ethanol; Hydrochloric acid solution, protein sequencing grade, liquid; Hydrochloric acid solution, SAJ first grade, 9.5-10.0%; Hydrochloric acid, for analysis, ca. 32% solution in water; Hydrochloric acid, purum p.a., fuming 37%, >=37% (T); Hydrogen chloride, 1M solution in acetic acid, AcroSeal(R); Hydrogen chloride, 5 to 6M solution in 2-propanol, pure; Hydrochloric acid solution, 0.1 M, for 3S adapter technology; Hydrochloric acid, 37%, for analysis, (max. 0.000001% Hg); Hydrogen chloride, 1M solution in ethyl acetate, AcroSeal(R); Hydrogen chloride, ca. 0.5M solution in methanol, AcroSeal(R); Hydrogen chloride, refrigerated liquid [UN2186] [Poison gas]; Hydrochloric acid solution, ~6 M in H2O, for amino acid analysis; Hydrochloric acid, 36.5-38.0%, BioReagent, for molecular biology; Hydrochloric acid, 37 wt. % in H2O, 99.999% trace metals basis; Hydrochloric acid, BioUltra, >=32% (T), suitable for luminescence; Hydrochloric acid, suitable for amino acid analysis, 35.0-37.0%; Hydrochloric acid, suitable for arsenic determination, 35.0-37.0%; Hydrogen chloride solution 3.0M in cyclopentyl methyl ether (CPME); Hydrogen chloride solution, 3 M in cyclopentyl methyl ether (CPME); Hydrogen chloride solution, 3 M in methanol, for GC derivatization; Hydrochloric acid solution, 1.0 N, BioReagent, suitable for cell culture; Hydrochloric acid solution, volumetric, 0.1 M HCl (0.1N), endotoxin free; Hydrochloric acid, suitable for determination of toxic metals, >=35.0%; Hydrogen chloride - ethanol solution, ~1.25 M HCl, for GC derivatization; Hydrogen chloride - methanol solution, ~1.25 M HCl, for GC derivatization; Hydrogen chloride solution, 0.5 M in methanol, for GC derivatization; Hydrochloric acid ACS grade 36.5-38% for Biochemistry and Molecular biology; Hydrochloric acid, meets analytical specification of Ph. Eur., BP, NF, fuming, 36.5-38%; Hydrochloric acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 37.0-38.0%; Hydrochloric acid, semiconductor grade PURANAL(TM) (Honeywell 17823), fuming 37%, 37-38%; Hydrochloric acid, semiconductor grade PURANAL(TM) (Honeywell 17863), >=32%; Hydrochloric acid, semiconductor grade SLSI PURANAL(TM) (Honeywell 17302), fuming 37%; Hydrochloric acid, semiconductor grade VLSI PURANAL(TM) (Honeywell 17610), fuming 37%; Hydrogen chloride - 1-butanol solution, ~3 M in 1-butanol, for GC derivatization; Hydrogen chloride - 2-propanol solution, ~1.25 M HCl (T), for GC derivatization; 185912-82-7; Chloride atomic spectroscopy standard concentrate 10.00 g Cl-, 10.00 g/L, for 1 l standard solution, analytical standard; Hydrochloric acid concentrate, 0.1N, Dissolution Media Concentrate, Dilute to 25L to conform to USP & EP; Hydrochloric acid concentrate, 0.1N, Dissolution Media Concentrate, Dilute to 6L to conform to USP & EP; Hydrochloric acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., fuming, >=37%, APHA: <=10
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 = 67393
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-222798-2022-1-1-12:37:2 (download)
lumo-restricted.cube-222798-2022-1-1-12:37:2 (download)
cosmo.xyz-222798-2022-1-1-12:37:2 (download)
mo_orbital_nwchemarrows-2022-1-1-19-55-136119.out-536001-2022-1-1-20:37:2 (download)
image_resset: api/image_reset/67393
Calculation performed by Eric Bylaska - arrow14.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 33.600000 seconds (0 days 0 hours 0 minutes 33 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 67393
iupac = chlorane
mformula = Cl1H1
inchi = InChI=1S/ClH/h1H
inchikey = VEXZGXHMUGYJMC-UHFFFAOYSA-N
esmiles = Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -460.837689 Hartrees
enthalpy correct.= 0.009977 Hartrees
entropy = 44.567 cal/mol-K
solvation energy = -2.309 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.521 kcal/mol
Honig cavity dispersion = 3.305 kcal/mol
ASA solvent accesible surface area = 132.190 Angstrom2
ASA solvent accesible volume = 132.791 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 2
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch Cl1 H2 1.28102
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 67393
iupac = chlorane
mformula = Cl1H1
InChI = InChI=1S/ClH/h1H
smiles = Cl
esmiles = Cl theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.28 eV
--- -- ---
---- ----
---- ----
----------
----------
---- ----
----------
----------
- - - - --
--- -- ---
--- -- ---
---- ----
---------- LUMO= -0.38 eV
HOMO= -9.38 eV ++++ ++++
++++++++++
-23.23 eV ++++++++++
spin eig occ ---------------------------- restricted -23.23 2.00 restricted -12.97 2.00 restricted -9.38 2.00 restricted -9.38 2.00 restricted -0.38 0.00 restricted 1.41 0.00 restricted 1.64 0.00 restricted 1.84 0.00 restricted 1.84 0.00 restricted 3.30 0.00 restricted 9.34 0.00 restricted 9.91 0.00 restricted 9.91 0.00 restricted 11.64 0.00 restricted 12.02 0.00 restricted 12.02 0.00 restricted 12.07 0.00 restricted 12.08 0.00 restricted 14.43 0.00 restricted 20.24 0.00 restricted 23.36 0.00 restricted 23.36 0.00 restricted 35.91 0.00 restricted 45.33 0.00 restricted 60.50 0.00 restricted 60.50 0.00 restricted 63.26 0.00 restricted 63.26 0.00 restricted 64.75 0.00 restricted 65.21 0.00 restricted 65.21 0.00 restricted 67.28 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 6 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 0.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 1.00 0.00 1.00 50.00 1.00 0.00 1.00 100.00 1.00 0.00 1.00 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 = 4.188 kcal/mol ( 0.006674) vibrational contribution to enthalpy correction = 4.188 kcal/mol ( 0.006674) vibrational contribution to Entropy = 0.000 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 = 0.006674 kcal/mol ( 4.188 kcal/mol)
- model vibrational DOS enthalpy correction = 0.006674 kcal/mol ( 4.188 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -460.837689 (-289180.014 kcal/mol)
- original gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- original gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= -0.000)
- original sol Free Energy = -460.852567 (-289189.350 kcal/mol)
- unadjusted DOS sol Free Energy = -460.852567 (-289189.350 kcal/mol)
- model DOS sol Free Energy = -460.852567 (-289189.350 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.006674 kcal/mol ( 4.188 kcal/mol)
- model vibrational DOS enthalpy correction = 0.006674 kcal/mol ( 4.188 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -460.837689 (-289180.014 kcal/mol)
- original gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- original gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= -0.000)
- original sol Free Energy = -460.852567 (-289189.350 kcal/mol)
- unadjusted DOS sol Free Energy = -460.852567 (-289189.350 kcal/mol)
- model DOS sol Free Energy = -460.852567 (-289189.350 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.006674 kcal/mol ( 4.188 kcal/mol)
- model vibrational DOS enthalpy correction = 0.006674 kcal/mol ( 4.188 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.000 cal/mol-k)
- original gas Energy = -460.837689 (-289180.014 kcal/mol)
- original gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -460.827712 (-289173.753 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000071 ( 44.567 cal/mol-k,delta= 0.000)
- original gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -460.848887 (-289187.041 kcal/mol, delta= -0.000)
- original sol Free Energy = -460.852567 (-289189.350 kcal/mol)
- unadjusted DOS sol Free Energy = -460.852567 (-289189.350 kcal/mol)
- model DOS sol Free Energy = -460.852567 (-289189.350 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.000
2 0.000 0.545
3 0.000 0.545
4 0.000 18.903
5 0.000 18.903
6 2930.960 21.104
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = VEXZGXHMUGYJMC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21134 13.843 9.846 -0.709 -0.021 -0.730 CABD --> AB + CD "ClCC(Cl)C --> ClC=CC + Cl"
21133 13.843 9.846 -0.709 -0.021 -0.730 CABD --> AB + CD "ClCC(Cl)C --> ClC=CC + Cl"
21088 12.211 8.058 -2.277 0.329 -1.949 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
21087 12.211 8.058 -2.277 0.329 -1.949 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
20962 4.698 3.461 4.204 1.993 6.197 AB + CD --> AD + BC "ClC(C)(C)C + O --> CC(C)(C)O + Cl"
20944 4.550 4.178 5.299 0.000 5.299 AB + CD --> AD + BC "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
20922 -1.255 -1.751 -1.690 1.436 -0.254 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20921 -1.255 -1.751 -1.690 1.436 -0.254 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20920 -1.255 -1.751 -1.690 1.436 -0.254 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20919 -1.255 -1.751 -1.690 1.436 -0.254 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20917 15.342 11.614 1.049 -0.814 0.235 CABD --> AB + CD "CC(CCl)Cl --> C=CCCl + Cl"
20916 15.342 11.614 1.049 -0.814 0.235 CABD --> AB + CD "CC(CCl)Cl --> C=CCCl + Cl"
20830 8.039 8.206 0.104 -10.342 -10.238 CABD --> AB + CD "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
20829 8.039 8.206 0.104 -10.342 -10.238 CABD --> AB + CD "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
20789 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20788 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20787 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20786 -28.547 -30.237 -29.201 0.537 -28.664 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
20726 -0.748 -1.239 -1.178 1.436 0.258 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20725 -0.748 -1.239 -1.178 1.436 0.258 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20724 -0.748 -1.239 -1.178 1.436 0.258 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20723 -0.748 -1.239 -1.178 1.436 0.258 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
20709 170828.181 170829.016 170817.760 -14.585 170803.175 CABD --> AB + CD "O[C]([O-])Cl --> O=[C][O-] + Cl"
20708 170828.181 170829.016 170817.760 -14.585 170803.175 CABD --> AB + CD "O[C]([O-])Cl --> O=[C][O-] + Cl"
20634 29.499 27.054 18.135 -16.743 1.392 CABD --> AB + CD "O[C]([O-])Cl --> O=[C][O-] + Cl"
20633 29.499 27.054 18.135 -16.743 1.392 CABD --> AB + CD "O[C]([O-])Cl --> O=[C][O-] + Cl"
20611 22.332 18.364 7.380 -2.321 5.059 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
20610 22.332 18.364 7.380 -2.321 5.059 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
20591 -27.065 -28.553 -27.393 -4.173 -31.567 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
20590 -27.065 -28.553 -27.393 -4.173 -31.567 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
20589 -27.065 -28.553 -27.393 -4.173 -31.567 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
20588 -27.065 -28.553 -27.393 -4.173 -31.567 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
20475 19.552 15.978 5.369 -0.902 4.467 CABD --> AB + CD "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
20474 19.552 15.978 5.369 -0.902 4.467 CABD --> AB + CD "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
20439 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20438 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20437 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20436 -24.416 -26.635 -25.828 0.000 -25.828 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
20423 7.645 3.027 -7.087 1.119 -5.968 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
20422 7.645 3.027 -7.087 1.119 -5.968 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
20415 19.978 16.072 5.220 -2.344 2.877 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
20414 19.978 16.072 5.220 -2.344 2.877 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
20389 -52.812 -57.576 -69.496 -46.576 -17.472 CABD --> AB + CD "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
20388 -52.812 -57.576 -69.496 -46.576 -17.472 CABD --> AB + CD "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
20374 4.983 3.335 4.811 1.749 6.560 AB + CD --> AD + BC "ClC(C)(C)C + Ch3OH --> Cl + O(C(C)(C)C)C"
20308 133.170 136.156 138.262 -131.352 6.910 AB + C --> AC + B "O=N(=O)c1ccccc1 + Cl --> O=[N+](O)c1ccccc1 + [Cl-]"
19811 -1.071 0.070 0.161 -3.388 -3.227 AB + CD --> AD + BC "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
19341 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19340 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19339 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19338 -22.367 -23.364 -22.974 -3.863 -26.837 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
19316 -2.579 -0.977 -3.149 0.196 -2.953 ABC + DE --> DBE + AC "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
19315 -2.579 -0.977 -3.149 0.196 -2.953 ABC + DE --> DBE + AC "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
19314 -2.579 -0.977 -3.149 0.196 -2.953 ABC + DE --> DBE + AC "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
19313 -2.579 -0.977 -3.149 0.196 -2.953 ABC + DE --> DBE + AC "MDMA + Cl --> CC(Cc1ccc2c(c1)OCO2)N + CCl"
19298 -1.897 -5.741 -16.188 0.566 -15.623 CABD --> AB + CD "OC(Cl)Cl --> [O][CH]Cl + Cl"
19297 -1.897 -5.741 -16.188 0.566 -15.623 CABD --> AB + CD "OC(Cl)Cl --> [O][CH]Cl + Cl"
18913 4.621 5.408 4.624 -2.504 2.120 AB + CD --> AD + BC "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
18912 4.621 5.408 4.624 -2.504 2.120 AB + CD --> AD + BC "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
18911 4.621 5.408 4.624 -2.504 2.120 AB + CD --> AD + BC "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
18910 4.621 5.408 4.624 -2.504 2.120 AB + CD --> AD + BC "Cc2c(C(=O)O)c(O)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + Cl --> Cc2c(C(=O)O)c(Cl)cc3c(=O)c1c(O)c(O)c(O)c(O)c1c(=O)c23 + O"
17498 -83.637 -78.380 -68.067 2.824 -65.243 AB + C --> ACB "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
17497 -83.637 -78.380 -68.067 2.824 -65.243 AB + C --> ACB "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
17292 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
17291 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
17225 26.668 20.416 21.709 0.000 21.709 AB + CD --> AD + BC "Clc1cccc2c(Cl)cccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1ccc(Cl)c2c(Cl)cccc12 theory{pspw4} + [H][H] theory{pspw4}"
17114 51.441 48.324 49.117 2.684 51.802 AB + CD --> AD + BC "N theory{ccsd(t)} + Cl theory{ccsd(t)} --> NCl theory{ccsd(t)} + [H][H] theory{ccsd(t)}"
17099 50.712 47.683 48.503 2.833 51.336 AB + CD --> AD + BC "N xc{pbe0} + Cl xc{pbe0} --> NCl xc{pbe0} + [H][H] xc{pbe0}"
17098 45.267 39.733 40.559 0.000 40.559 AB + CD --> AD + BC "N theory{pspw4} + Cl theory{pspw4} --> NCl theory{pspw4} + [H][H] theory{pspw4}"
17097 47.165 42.672 43.510 2.783 46.292 AB + CD --> AD + BC "N xc{m06-2x} + Cl xc{m06-2x} --> NCl xc{m06-2x} + [H][H] xc{m06-2x}"
17096 48.301 45.201 45.994 2.715 48.709 AB + CD --> AD + BC "N xc{b3lyp} + Cl xc{b3lyp} --> NCl xc{b3lyp} + [H][H] xc{b3lyp}"
17095 46.414 43.594 44.381 2.713 47.094 AB + CD --> AD + BC "N xc{pbe} + Cl xc{pbe} --> NCl xc{pbe} + [H][H] xc{pbe}"
17085 2.803 2.243 2.303 0.000 2.303 AB + CD --> AD + BC "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
17084 2.803 2.243 2.303 0.000 2.303 AB + CD --> AD + BC "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
17083 2.803 2.243 2.303 0.000 2.303 AB + CD --> AD + BC "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
17082 2.803 2.243 2.303 0.000 2.303 AB + CD --> AD + BC "CC(C)(C)I theory{pspw4} + Cl theory{pspw4} --> CC(C)(C)Cl theory{pspw4} + I theory{pspw4}"
17078 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17077 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17076 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17075 -22.367 -23.364 -22.974 -3.903 -26.877 AB + CD --> AD + BC "C xc{pbe} + ClCl xc{pbe} --> CCl xc{pbe} + Cl xc{pbe}"
17074 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17073 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17072 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17071 -19.854 -20.729 -20.350 0.000 -20.350 AB + CD --> AD + BC "C theory{pspw4} + ClCl theory{pspw4} --> CCl theory{pspw4} + Cl theory{pspw4}"
17070 -0.746 -1.230 -1.255 1.396 0.141 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
17069 -0.746 -1.230 -1.255 1.396 0.141 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
17068 -0.746 -1.230 -1.255 1.396 0.141 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
17067 -0.746 -1.230 -1.255 1.396 0.141 AB + CD --> AD + BC "CC(C)(C)I + Cl --> CC(C)(C)Cl + I"
17021 334.425 331.125 325.756 -335.658 -9.901 AB --> A + B "Cl --> [Cl-] + [H+]"
17020 334.425 331.125 325.756 -335.658 -9.901 AB --> A + B "Cl --> [Cl-] + [H+]"
17018 163.668 167.170 168.985 -167.036 1.949 AB + C --> AC + B "Cl + O --> [Cl-] + [OH3+]"
16968 40.036 37.054 28.027 0.000 28.027 ACB --> AB + C "C(=S)Cl theory{pspw4} --> [C][S] theory{pspw4} + Cl theory{pspw4}"
16894 17.304 10.962 12.438 0.000 12.438 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
16871 -4.501 -5.547 -1.700 0.000 -1.700 AB + CD --> AD + BC "ClCc1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(Cc1ccccc1)cc2 theory{pspw4} + Cl theory{pspw4}"
16862 9.730 6.648 -2.256 0.000 -2.256 ACB --> AB + C "C(=O)Cl theory{pspw4} --> [C][O] theory{pspw4} + Cl theory{pspw4}"
16843 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16842 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16841 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16840 -23.884 -26.094 -25.444 0.000 -25.444 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
16814 20.648 19.338 21.220 0.000 21.220 AB + CD --> AD + BC "[H][Ge]([H])(Cl)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + O theory{pspw4} --> [H][Ge]([H])(O)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + Cl theory{pspw4}"
16806 -4.207 -8.044 -18.488 0.586 -17.902 CABD --> AB + CD "OC(Cl)Cl --> [O][CH]Cl + Cl"
16805 -4.207 -8.044 -18.488 0.586 -17.902 CABD --> AB + CD "OC(Cl)Cl --> [O][CH]Cl + Cl"
16790 26.160 19.894 21.240 0.000 21.240 AB + CD --> AD + BC "Clc1cccc2ccccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2cccc(Cl)c12 theory{pspw4} + [H][H] theory{pspw4}"
16785 17.069 11.012 12.646 0.000 12.646 AB + CD --> AD + BC "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2ccccc12 theory{pspw4} + [H][H] theory{pspw4}"
16784 4.550 4.187 5.317 0.000 5.317 AB + CD --> AD + BC "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
16778 -6.770 -8.097 -5.610 0.000 -5.610 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16777 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16776 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16775 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16774 -25.973 -27.998 -27.125 0.000 -27.125 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
16773 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16772 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16771 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16770 -24.637 -26.615 -25.625 0.000 -25.625 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
16766 16.485 10.382 12.010 0.000 12.010 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
16765 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
16764 19.441 22.484 33.202 0.000 33.202 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
16757 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16756 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16755 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16754 -1.591 -1.068 -2.215 0.000 -2.215 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
16751 58.626 61.148 69.896 0.000 69.896 AB + CD --> CABD "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
16750 58.626 61.148 69.896 0.000 69.896 AB + CD --> CABD "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
16728 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16727 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16726 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16725 -24696.546 -24677.614 -24681.277 -2.917 -24684.194 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
16675 8.675 11.934 22.623 0.000 22.623 AB + CD --> CABD "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
16674 8.675 11.934 22.623 0.000 22.623 AB + CD --> CABD "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
16673 5.260 4.049 4.732 0.000 4.732 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
16672 5.260 4.049 4.732 0.000 4.732 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
16671 5.260 4.049 4.732 0.000 4.732 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
16670 5.260 4.049 4.732 0.000 4.732 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
16664 16.889 10.719 12.309 0.000 12.309 AB + CD --> AD + BC "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc2ccc1ccccc1c2 theory{pspw4} + [H][H] theory{pspw4}"
16655 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16654 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16653 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16652 -24.416 -26.642 -25.841 0.000 -25.841 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
16541 15.412 14.082 15.131 0.000 15.131 AB + CD --> AD + BC "Cl[Ge](Cl)(Cl)Cl theory{pspw4} + O theory{pspw4} --> O[Ge](Cl)(Cl)Cl theory{pspw4} + Cl theory{pspw4}"
16540 16.633 11.741 1.515 0.000 1.515 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
16539 16.633 11.741 1.515 0.000 1.515 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
16536 -20.755 -22.419 -21.341 0.000 -21.341 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
16535 -20.755 -22.419 -21.341 0.000 -21.341 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
16534 -20.755 -22.419 -21.341 0.000 -21.341 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
16533 -20.755 -22.419 -21.341 0.000 -21.341 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
16522 1.591 1.068 2.215 0.000 2.215 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
15497 -50.857 -55.612 -67.511 -46.467 -15.377 CABD --> AB + CD "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
15496 -50.857 -55.612 -67.511 -46.467 -15.377 CABD --> AB + CD "C(O)(O)(Cl)Cl + SHE --> O[C]([O-])Cl + Cl"
15495 27.544 25.081 16.156 -16.702 -0.547 CABD --> AB + CD "O[C]([O-])Cl --> O=[C][O-] + Cl"
15494 27.544 25.081 16.156 -16.702 -0.547 CABD --> AB + CD "O[C]([O-])Cl --> O=[C][O-] + Cl"
15493 9.994 10.179 2.084 -10.383 -8.299 CABD --> AB + CD "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
15492 9.994 10.179 2.084 -10.383 -8.299 CABD --> AB + CD "O[C-](O)(Cl)Cl --> O[C]([O-])Cl + Cl"
15337 19.135 14.234 4.126 0.082 4.207 CABD --> AB + CD "ClCO xc{pbe0} --> C=O xc{pbe0} + Cl xc{pbe0}"
15336 19.135 14.234 4.126 0.082 4.207 CABD --> AB + CD "ClCO xc{pbe0} --> C=O xc{pbe0} + Cl xc{pbe0}"
15251 13.334 8.792 -0.852 1.070 0.217 CABD --> AB + CD "ClCO xc{m06-2x} --> C=O xc{m06-2x} + Cl xc{m06-2x}"
15250 13.334 8.792 -0.852 1.070 0.217 CABD --> AB + CD "ClCO xc{m06-2x} --> C=O xc{m06-2x} + Cl xc{m06-2x}"
15249 16.642 11.937 1.884 0.460 2.344 CABD --> AB + CD "ClCO xc{pbe} --> C=O xc{pbe} + Cl xc{pbe}"
15248 16.642 11.937 1.884 0.460 2.344 CABD --> AB + CD "ClCO xc{pbe} --> C=O xc{pbe} + Cl xc{pbe}"
15247 7.645 3.009 -7.104 1.019 -6.086 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
15246 7.645 3.009 -7.104 1.019 -6.086 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
15245 16.633 11.760 1.534 0.000 1.534 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
15244 16.633 11.760 1.534 0.000 1.534 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
15193 40.036 37.073 28.046 0.000 28.046 ACB --> AB + C "C(=S)Cl theory{pspw4} --> [C][S] theory{pspw4} + Cl theory{pspw4}"
15122 12.203 10.155 -0.163 -0.029 -0.192 CABD --> AB + CD "C(Cl)(Cl)S xc{m06-2x} --> [CH](=S)Cl xc{m06-2x} + Cl xc{m06-2x}"
15121 12.203 10.155 -0.163 -0.029 -0.192 CABD --> AB + CD "C(Cl)(Cl)S xc{m06-2x} --> [CH](=S)Cl xc{m06-2x} + Cl xc{m06-2x}"
15120 11.680 9.729 -0.422 -0.148 -0.570 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe0} --> [CH](=S)Cl xc{pbe0} + Cl xc{pbe0}"
15119 11.680 9.729 -0.422 -0.148 -0.570 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe0} --> [CH](=S)Cl xc{pbe0} + Cl xc{pbe0}"
15118 9.498 7.709 -2.324 0.152 -2.171 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe} --> [CH](=S)Cl xc{pbe} + Cl xc{pbe}"
15117 9.498 7.709 -2.324 0.152 -2.171 CABD --> AB + CD "C(Cl)(Cl)S xc{pbe} --> [CH](=S)Cl xc{pbe} + Cl xc{pbe}"
15116 6.249 4.329 -5.773 0.160 -5.613 CABD --> AB + CD "C(Cl)(Cl)S --> [CH](=S)Cl + Cl"
15115 6.249 4.329 -5.773 0.160 -5.613 CABD --> AB + CD "C(Cl)(Cl)S --> [CH](=S)Cl + Cl"
15114 9.730 6.667 -2.237 0.000 -2.237 ACB --> AB + C "C(=O)Cl theory{pspw4} --> [C][O] theory{pspw4} + Cl theory{pspw4}"
15088 31.661 28.562 19.518 -2.532 16.986 ACB --> AB + C "C(=S)Cl xc{m06-2x} --> [C][S] xc{m06-2x} + Cl xc{m06-2x}"
15087 36.267 33.116 24.074 -2.461 21.612 ACB --> AB + C "C(=S)Cl xc{pbe0} --> [C][S] xc{pbe0} + Cl xc{pbe0}"
15086 36.206 33.233 24.248 -2.594 21.654 ACB --> AB + C "C(=S)Cl xc{pbe} --> [C][S] xc{pbe} + Cl xc{pbe}"
15085 30.214 27.096 18.093 -2.553 15.540 ACB --> AB + C "C(=S)Cl --> [C][S] + Cl"
15072 -86.420 -80.803 -70.420 2.594 -67.826 AB + C --> ACB "[CH]Cl xc{m06-2x} + Cl xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
15071 -86.420 -80.803 -70.420 2.594 -67.826 AB + C --> ACB "[CH]Cl xc{m06-2x} + Cl xc{m06-2x} --> C(Cl)Cl xc{m06-2x}"
15070 -87.910 -82.418 -72.049 2.875 -69.174 AB + C --> ACB "[CH]Cl xc{pbe0} + Cl xc{pbe0} --> C(Cl)Cl xc{pbe0}"
15069 -87.910 -82.418 -72.049 2.875 -69.174 AB + C --> ACB "[CH]Cl xc{pbe0} + Cl xc{pbe0} --> C(Cl)Cl xc{pbe0}"
15068 -85.795 -80.530 -70.217 2.804 -67.413 AB + C --> ACB "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
15067 -85.795 -80.530 -70.217 2.804 -67.413 AB + C --> ACB "[CH]Cl xc{pbe} + Cl xc{pbe} --> C(Cl)Cl xc{pbe}"
15066 -81.215 -75.736 -65.406 2.705 -62.701 AB + C --> ACB "[CH]Cl xc{b3lyp} + Cl xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
15065 -81.215 -75.736 -65.406 2.705 -62.701 AB + C --> ACB "[CH]Cl xc{b3lyp} + Cl xc{b3lyp} --> C(Cl)Cl xc{b3lyp}"
15035 5.387 1.568 -9.024 0.448 -8.576 CABD --> AB + CD "C(Cl)(Cl)O xc{m06-2x} --> [CH](=O)Cl xc{m06-2x} + Cl xc{m06-2x}"
15034 5.387 1.568 -9.024 0.448 -8.576 CABD --> AB + CD "C(Cl)(Cl)O xc{m06-2x} --> [CH](=O)Cl xc{m06-2x} + Cl xc{m06-2x}"
15033 4.102 0.201 -10.304 0.498 -9.805 CABD --> AB + CD "C(Cl)(Cl)O xc{pbe0} --> [CH](=O)Cl xc{pbe0} + Cl xc{pbe0}"
15032 4.102 0.201 -10.304 0.498 -9.805 CABD --> AB + CD "C(Cl)(Cl)O xc{pbe0} --> [CH](=O)Cl xc{pbe0} + Cl xc{pbe0}"
15031 1.088 -2.574 -12.976 0.867 -12.109 CABD --> AB + CD "C(Cl)(Cl)O xc{pbe} --> [CH](=O)Cl xc{pbe} + Cl xc{pbe}"
15030 1.088 -2.574 -12.976 0.867 -12.109 CABD --> AB + CD "C(Cl)(Cl)O xc{pbe} --> [CH](=O)Cl xc{pbe} + Cl xc{pbe}"
15029 -0.033 -3.062 -11.988 1.349 -10.639 ACB --> AB + C "[CH](=O)Cl xc{m06-2x} --> [C][O] xc{m06-2x} + Cl xc{m06-2x}"
15028 6.732 3.619 -5.309 1.089 -4.220 ACB --> AB + C "[CH](=O)Cl xc{pbe0} --> [C][O] xc{pbe0} + Cl xc{pbe0}"
15027 9.966 7.058 -1.814 0.828 -0.987 ACB --> AB + C "[CH](=O)Cl xc{pbe} --> [C][O] xc{pbe} + Cl xc{pbe}"
15013 -1.897 -5.740 -16.189 0.665 -15.524 CABD --> AB + CD "C(Cl)(Cl)O --> [CH](=O)Cl + Cl"
15012 -1.897 -5.740 -16.189 0.665 -15.524 CABD --> AB + CD "C(Cl)(Cl)O --> [CH](=O)Cl + Cl"
15011 1.629 -1.443 -10.331 1.217 -9.114 ACB --> AB + C "[CH](=O)Cl --> [C][O] + Cl"
14416 -3.916 -5.209 -1.528 0.000 -1.528 AB + CD --> AD + BC "ClCc1ccccc1 theory{pspw} + c1ccccc1 theory{pspw} --> c2ccc(Cc1ccccc1)cc2 theory{pspw} + Cl theory{pspw}"
13456 -4.501 -5.528 -1.681 0.000 -1.681 AB + CD --> AD + BC "ClCc1ccccc1 theory{pspw4} + c1ccccc1 theory{pspw4} --> c2ccc(Cc1ccccc1)cc2 theory{pspw4} + Cl theory{pspw4}"
13323 11.173 14.221 23.593 3.761 27.353 AB + CD --> AD + BC "C1CO1 + Cl --> CCOCl"
13322 11.173 14.221 23.593 3.761 27.353 AB + CD --> AD + BC "C1CO1 + Cl --> CCOCl"
13321 11.173 14.221 23.593 3.761 27.353 AB + CD --> AD + BC "C1CO1 + Cl --> CCOCl"
13320 11.173 14.221 23.593 3.761 27.353 AB + CD --> AD + BC "C1CO1 + Cl --> CCOCl"
13005 -28.935 -25.035 -15.948 -0.253 -16.201 ABC + DE --> DBE + AC "C1CO1 + Cl --> OCCCl"
13004 -28.935 -25.035 -15.948 -0.253 -16.201 ABC + DE --> DBE + AC "C1CO1 + Cl --> OCCCl"
13003 -28.935 -25.035 -15.948 -0.253 -16.201 ABC + DE --> DBE + AC "C1CO1 + Cl --> OCCCl"
13002 -28.935 -25.035 -15.948 -0.253 -16.201 ABC + DE --> DBE + AC "C1CO1 + Cl --> OCCCl"
12965 -3.538 -4.760 -2.602 -0.689 -3.291 AB + CD --> AD + BC "ClCc1ccccc1 + c1ccccc1 --> c2ccc(Cc1ccccc1)cc2 + Cl"
11229 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11228 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11227 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11226 -28.548 -30.260 -29.229 0.216 -29.013 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
11199 0.495 -0.479 0.553 0.442 0.994 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
8006 0.496 -0.469 0.598 0.613 1.211 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
7848 8.150 5.559 5.643 0.542 6.186 AB + CD --> AD + BC "[Al]Cl ^{2} xc{pbe} + O xc{pbe} --> O[Al] ^{2} xc{pbe} + Cl xc{pbe}"
7630 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7629 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7628 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7627 -25.389 -27.360 -26.555 -2.661 -29.216 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccc(cc1)Cl + Cl"
7622 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7621 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7620 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7619 -25.841 -27.856 -26.994 -1.623 -28.618 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1cccc(c1)Cl + Cl"
7572 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7571 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7570 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7569 5.056 2.986 3.908 2.040 5.948 AB + CD --> AD + BC "CCO + C[Si](C)(C)Cl --> CCO[Si](C)(C)C + Cl"
7450 0.358 -0.617 0.405 0.584 0.989 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
7037 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7036 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7035 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7034 -28.657 -30.495 -29.700 -2.552 -32.252 AB + CD --> AD + BC "c1ccccc1 xc{m06-2x} + ClCl xc{m06-2x} --> Clc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
7033 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7032 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7031 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7030 -27.142 -28.993 -28.206 -2.412 -30.619 AB + CD --> AD + BC "c1ccccc1 xc{pbe} + ClCl xc{pbe} --> Clc1ccccc1 xc{pbe} + Cl xc{pbe}"
7029 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7028 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7027 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
7026 -24.637 -26.597 -25.606 0.000 -25.606 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
6637 -46.091 -44.622 -45.206 -5.288 -50.494 AB + CD --> AD + BC "ClCl + [HH] --> 2 Cl"
5060 4.550 4.206 5.337 0.000 5.337 AB + CD --> AD + BC "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
5047 5.260 4.068 4.751 0.000 4.751 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
5046 5.260 4.068 4.751 0.000 4.751 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
5045 5.260 4.068 4.751 0.000 4.751 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
5044 5.260 4.068 4.751 0.000 4.751 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
5035 -2.451 -2.937 -1.816 0.000 -1.816 AB + CD --> AD + BC "CC(C(Cl)(Cl)Cl)(C)C theory{pspw} + O theory{pspw} --> CC(C(Cl)(Cl)O)(C)C theory{pspw} + Cl theory{pspw}"
5014 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5013 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5012 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5011 -1.591 -1.087 -2.234 0.000 -2.234 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
5000 26.160 19.875 21.221 0.000 21.221 AB + CD --> AD + BC "Clc1cccc2ccccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2cccc(Cl)c12 theory{pspw4} + [H][H] theory{pspw4}"
4978 26.668 20.397 21.690 0.000 21.690 AB + CD --> AD + BC "Clc1cccc2c(Cl)cccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1ccc(Cl)c2c(Cl)cccc12 theory{pspw4} + [H][H] theory{pspw4}"
4968 -27.065 -28.554 -27.395 -4.103 -31.498 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
4967 -27.065 -28.554 -27.395 -4.103 -31.498 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
4966 -27.065 -28.554 -27.395 -4.103 -31.498 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
4965 -27.065 -28.554 -27.395 -4.103 -31.498 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
4917 17.304 10.943 12.419 0.000 12.419 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
4912 16.485 10.363 11.991 0.000 11.991 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
4882 1.591 1.087 2.234 0.000 2.234 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
4826 -24.261 -25.667 -24.484 -4.022 -28.507 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
4825 -24.261 -25.667 -24.484 -4.022 -28.507 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
4824 -24.261 -25.667 -24.484 -4.022 -28.507 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
4823 -24.261 -25.667 -24.484 -4.022 -28.507 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
4505 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4504 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4503 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4502 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
4498 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4497 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4496 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4495 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
4491 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4490 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4489 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4488 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
4415 -20.755 -22.400 -21.321 0.000 -21.321 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
4414 -20.755 -22.400 -21.321 0.000 -21.321 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
4413 -20.755 -22.400 -21.321 0.000 -21.321 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
4412 -20.755 -22.400 -21.321 0.000 -21.321 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 theory{pspw4} + ClCl theory{pspw4} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 theory{pspw4} + Cl theory{pspw4}"
4377 -6.105 -6.596 -5.649 0.000 -5.649 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
4319 4.319 4.074 5.380 0.000 5.380 AB + CD --> AD + BC "ClCC(Cl)CCl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OCC(Cl)CCl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
4301 20.648 19.357 21.239 0.000 21.239 AB + CD --> AD + BC "[H][Ge]([H])(Cl)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + O theory{pspw4} --> [H][Ge]([H])(O)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + Cl theory{pspw4}"
3285 -2.961 -3.721 -2.225 -0.973 -3.198 AB + CD --> AD + BC "C C + CCl CCl --> CC CC + Cl Cl"
3262 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3261 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3260 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3259 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
3223 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
3194 -20.056 -15.939 -5.843 0.947 -4.896 AB + CD --> CABD "C=C theory{ccsd(t)} + Cl theory{ccsd(t)} --> CCCl theory{ccsd(t)}"
3118 23.956 27.044 38.752 -1.439 37.313 AB + CD --> CABD "Aspirin + Cl --> CC(=O)OC1=C(C=[CH]([CH2]=C1)Cl)C(=O)O"
3117 6.710 3.778 -7.705 -2.799 -10.504 CABD --> AB + CD "FC(Cl)C(Cl)(Cl)OC(F)(F)F --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
3045 14.304 11.160 0.201 -2.761 -2.560 CABD --> AB + CD "FC(F)(F)OC(Cl)C(F)(Cl)Cl --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
2787 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2786 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2785 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2784 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
2777 7.267 6.418 7.303 1.744 9.047 AB + CD --> AD + BC "CCl + oxidane --> CO + hydrogen chloride"
2762 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2761 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2760 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2759 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
2757 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2756 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2755 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2754 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2699 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2698 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2697 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2696 -26.973 -28.799 -27.735 0.035 -27.700 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
2686 58.626 61.129 69.877 0.000 69.877 AB + CD --> CABD "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
2685 58.626 61.129 69.877 0.000 69.877 AB + CD --> CABD "N#N theory{pspw4} + Cl theory{pspw4} --> N=NCl theory{pspw4}"
2676 0.114 -0.884 0.125 0.573 0.698 AB + CD --> AD + BC "Clc1ccccc1 + O --> Oc1ccccc1 + Cl"
2591 1.314 0.473 1.605 3.134 4.738 AB + CD --> AD + BC "ClCC(Cl)CCl + O --> OC(CCl)CCl + Cl"
2590 -5.721 -7.113 -5.944 -1.440 -7.385 AB + CD --> AD + BC "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
2587 12.211 8.047 -2.308 0.418 -1.889 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
2584 13.843 9.834 -0.740 0.069 -0.670 CABD --> AB + CD "ClCC(Cl)C --> ClC=CC + Cl"
2581 -19.568 -16.700 -17.982 -1.053 -19.035 AB + CD --> AD + BC "CCCl + [H][H] --> CC + Cl"
2402 0.358 -0.615 0.406 0.543 0.950 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
2395 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
2394 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
2393 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
2374 8.150 5.561 5.645 0.492 6.137 AB + CD --> AD + BC "[Al]Cl ^{2} xc{pbe} + O xc{pbe} --> O[Al] ^{2} xc{pbe} + Cl xc{pbe}"
2369 15.511 18.317 28.571 0.465 29.037 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + Cl xc{m06-2x} --> ClC1C=CC=CC1 xc{m06-2x}"
2360 19.568 16.700 17.982 1.053 19.035 AB + CD --> AD + BC "CC + Cl --> CCCl + [H][H]"
2336 1.666 1.132 2.117 0.000 2.117 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
2327 16.488 10.245 11.817 0.000 11.817 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
2315 -22.001 -17.533 -7.071 0.000 -7.071 AB + CD --> CABD "C=C theory{pspw} + Cl theory{pspw} --> CCCl theory{pspw}"
2305 1.587 1.053 2.158 0.000 2.158 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
2286 -6.770 -8.078 -5.590 0.000 -5.590 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
2281 17.068 10.993 12.627 0.000 12.627 AB + CD --> AD + BC "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2ccccc12 theory{pspw4} + [H][H] theory{pspw4}"
2277 46.091 44.622 45.206 5.288 50.494 AB + CD --> AD + BC "2 Cl --> ClCl + [H][H]"
2276 -18.918 -14.778 -4.679 1.008 -3.671 AB + CD --> CABD "C=C + Cl --> CCCl"
2273 6.412 5.446 6.384 1.624 8.008 AB + CD --> AD + BC "ethyl chloride + oxidane --> EtOH + hydrogen chloride"
2272 -22.849 -18.884 -8.806 1.157 -7.649 AB + CD --> CABD "C=C xc{pbe} + Cl xc{pbe} --> CCCl xc{pbe}"
2259 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2258 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2257 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2256 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
2242 17.419 20.102 30.070 0.227 30.297 AB + CD --> CABD "c1ccccc1 xc{pbe} + Cl xc{pbe} --> ClC1C=CC=CC1 xc{pbe}"
2239 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
2224 21.924 24.879 34.943 -0.020 34.923 AB + CD --> CABD "c1ccccc1 + Cl --> ClC1C=CC=CC1"
2214 0.496 -0.467 0.600 0.563 1.163 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
2207 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2206 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2205 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2204 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
2202 16.889 10.700 12.290 0.000 12.290 AB + CD --> AD + BC "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc2ccc1ccccc1c2 theory{pspw4} + [H][H] theory{pspw4}"
2188 23.275 20.846 21.823 1.274 23.097 AB + CD --> AD + BC "C + Cl --> CCl + [HH]"
2177 1.587 1.205 2.408 0.000 2.408 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
2176 0.239 -0.020 0.984 0.403 1.387 AB + CD --> AD + BC "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
2166 3.602 2.773 3.872 0.117 3.988 AB + CD --> AD + BC "ClCCl + O --> Cl + OCCl"
2141 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2140 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2139 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2138 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2133 -2.618 -3.742 -2.463 -2.093 -4.556 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
2125 -3.325 -1.888 -3.554 0.133 -3.421 ABC + DE --> DBE + AC "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
2124 -3.325 -1.888 -3.554 0.133 -3.421 ABC + DE --> DBE + AC "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
2123 -3.325 -1.888 -3.554 0.133 -3.421 ABC + DE --> DBE + AC "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
2122 -3.325 -1.888 -3.554 0.133 -3.421 ABC + DE --> DBE + AC "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
2118 -1.071 0.070 0.161 -3.428 -3.267 AB + CD --> AD + BC "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
2110 4.695 3.452 4.280 2.033 6.313 AB + CD --> AD + BC "ClC(C)(C)C + O --> CC(C)(C)O + Cl"
1996 2.398 1.646 2.678 2.967 5.645 AB + CD --> AD + BC "ClCC(Cl)CCl + O --> OCC(Cl)CCl + Cl"
1985 19.409 15.670 5.085 -0.724 4.361 CABD --> AB + CD "CC(CCl)Cl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1984 19.409 15.670 5.085 -0.724 4.361 CABD --> AB + CD "CC(CCl)Cl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1983 17.536 13.289 3.254 -0.906 2.349 CABD --> AB + CD "C(CCl)CCl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1982 17.536 13.289 3.254 -0.906 2.349 CABD --> AB + CD "C(CCl)CCl theory{ccsd(t)} --> C=CCCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1981 18.997 15.049 4.179 -2.149 2.030 CABD --> AB + CD "C(C(CCl)Cl)Cl theory{ccsd(t)} --> C(=CCl)CCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1980 18.997 15.049 4.179 -2.149 2.030 CABD --> AB + CD "C(C(CCl)Cl)Cl theory{ccsd(t)} --> C(=CCl)CCl theory{ccsd(t)} + Cl theory{ccsd(t)}"
1979 22.332 18.353 7.356 -2.352 5.004 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
1978 16.793 13.096 2.254 -2.136 0.119 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{pbe} --> C(=CCl)CCl xc{pbe} + Cl xc{pbe}"
1977 19.978 16.058 5.177 -2.304 2.873 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
1976 22.642 18.968 8.295 -0.931 7.365 CABD --> AB + CD "CC(CCl)Cl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
1975 19.552 15.975 5.390 -0.802 4.588 CABD --> AB + CD "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
1974 22.034 18.271 7.567 -0.951 6.616 CABD --> AB + CD "CC(CCl)Cl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
1973 20.746 16.670 6.397 -1.164 5.233 CABD --> AB + CD "C(CCl)CCl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
1972 18.285 14.218 4.162 -1.045 3.117 CABD --> AB + CD "C(CCl)CCl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
1971 13.508 9.555 -1.299 -2.110 -3.409 CABD --> AB + CD "C(C(CCl)Cl)Cl --> C(=CCl)CCl + Cl"
1970 15.342 11.603 1.018 -0.724 0.294 CABD --> AB + CD "CC(CCl)Cl --> C=CCCl + Cl"
1969 14.647 10.401 0.367 -0.906 -0.539 CABD --> AB + CD "C(CCl)CCl --> C=CCCl + Cl"
1964 20.919 16.672 6.504 -1.173 5.331 CABD --> AB + CD "C(CCl)CCl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
1961 -6.121 -7.669 -6.584 -1.082 -7.666 AB + CD --> AD + BC "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
1958 14.068 9.911 -0.685 -1.971 -2.656 CABD --> AB + CD "ClCC(Cl)CCl --> C=C(Cl)CCl + Cl"
1810 1.553 0.969 1.952 0.000 1.952 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
1782 4.981 3.326 4.887 1.789 6.676 AB + CD --> AD + BC "ClC(C)(C)C + Ch3OH --> Cl + O(C(C)(C)C)C"
1781 18.894 17.087 17.093 0.694 17.787 AB + CD --> AD + BC "chlorine gas + water --> OCl + Cl"
1765 8.675 11.915 22.603 0.000 22.603 AB + CD --> CABD "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
1764 8.675 11.915 22.603 0.000 22.603 AB + CD --> CABD "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> ClC2C=Cc1ccccc1C2 theory{pspw4}"
1763 22.357 25.298 35.295 0.246 35.541 AB + CD --> CABD "nitrobenzene + Cl --> ClC1CC=C(C=C1)N(=O)=O"
1762 22.357 25.298 35.295 0.246 35.541 AB + CD --> CABD "nitrobenzene + Cl --> ClC1CC=C(C=C1)N(=O)=O"
1678 5.659 4.557 5.453 1.868 7.321 AB + CD --> AD + BC "CC(C)Cl + oxidane --> CC(C)O + hydrogen chloride"
1674 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1673 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1672 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1671 -26.038 -27.959 -27.122 -2.602 -29.725 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Cl + Clc1ccccc1"
1600 6.412 5.446 6.384 1.624 8.008 AB + CD --> AD + BC "ethyl chloride + oxidane --> EtOH + hydrogen chloride"
1591 4.981 3.326 4.887 1.789 6.676 AB + CD --> AD + BC "ClC(C)(C)C + Ch3OH --> Cl + O(C(C)(C)C)C"
1586 -2.618 -3.742 -2.463 -2.093 -4.556 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
1585 -6.121 -7.669 -6.584 -1.082 -7.666 AB + CD --> AD + BC "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
1583 -36.617 -34.600 -38.712 -4.700 -43.412 AB + C --> AC + B "HCL + O[Na] --> [OH].[H] + [Na]Cl"
1579 18.894 17.087 17.093 0.694 17.787 AB + CD --> AD + BC "chlorine gas + water --> OCl + Cl"
1577 1.553 0.969 1.952 0.000 1.952 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} xc{pbe0} + O theory{pspw} xc{pbe0} --> Oc1ccccc1 theory{pspw} xc{pbe0} + Cl theory{pspw} xc{pbe0}"
1576 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
1575 7.267 6.418 7.303 1.744 9.047 AB + CD --> AD + BC "CCl + oxidane --> CO + hydrogen chloride"
1569 -5.721 -7.113 -5.944 -1.440 -7.385 AB + CD --> AD + BC "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
1555 19.568 16.700 17.982 1.053 19.035 AB + CD --> AD + BC "CC + Cl --> CCCl + [H][H]"
1547 3.602 2.773 3.872 0.117 3.988 AB + CD --> AD + BC "ClCCl + O --> Cl + OCCl"
1545 23.275 20.846 21.823 1.274 23.097 AB + CD --> AD + BC "C + Cl --> CCl + [HH]"
1540 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
1525 1.587 1.053 2.158 0.000 2.158 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} --> Oc1ccccc1 theory{pspw4} xc{pbe0} + Cl theory{pspw4} xc{pbe0}"
1513 15.511 18.317 28.571 0.465 29.037 AB + CD --> CABD "c1ccccc1 xc{m06-2x} + Cl xc{m06-2x} --> ClC1C=CC=CC1 xc{m06-2x}"
1512 17.419 20.102 30.070 0.227 30.297 AB + CD --> CABD "c1ccccc1 xc{pbe} + Cl xc{pbe} --> ClC1C=CC=CC1 xc{pbe}"
1505 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory(pspw4} + Cl theory(pspw4} --> ClC1C=CC=CC1 theory(pspw4}"
1504 19.441 22.466 33.183 0.000 33.183 AB + CD --> CABD "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> ClC1C=CC=CC1 theory{pspw4}"
1493 0.358 -0.615 0.406 0.543 0.950 AB + CD --> AD + BC "Clc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + Cl xc{pbe0}"
1492 1.666 1.132 2.117 0.000 2.117 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + Cl theory{pspw}"
1465 0.239 -0.020 0.984 0.403 1.387 AB + CD --> AD + BC "Clc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + Cl xc{m06-2x}"
1464 0.114 -0.884 0.125 0.573 0.698 AB + CD --> AD + BC "Clc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + Cl xc{b3lyp}"
1463 0.496 -0.467 0.600 0.563 1.163 AB + CD --> AD + BC "Clc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + Cl theory{dft} xc{pbe}"
1462 1.587 1.205 2.408 0.000 2.408 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
1426 141.085 143.884 145.784 -133.449 12.335 AB + C --> AC + B "O=N(=O)c1ccccc1 + Cl --> O=[N+](O)c1ccccc1 + [Cl-]"
1371 99.513 104.139 106.544 -132.354 -25.810 AB + C --> AC + B "CC(N)Cc1ccccc1 + Cl --> CC([NH3+])Cc1ccccc1 + [Cl-]"
1309 -5.347 -4.072 -5.392 0.293 -5.098 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
1302 -4.511 -3.585 -4.873 0.273 -4.599 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
1301 20.518 20.775 19.303 1.684 20.988 ABC + DE --> DBE + AC "CN + Cl --> NCl + C"
1296 2.961 3.721 2.225 0.973 3.198 AB + CD --> AD + BC "CC + Cl --> CCl + C"
1289 -3.325 -1.888 -3.554 0.133 -3.421 ABC + DE --> DBE + AC "CNC(C)Cc1ccccc1 + Cl --> CC(N)Cc1ccccc1 + CCl"
1182 -36.617 -34.612 -38.724 -4.710 -43.434 AB + C --> AC + B "HCL + O[Na] --> [OH].[H] + [Na]Cl"
1151 26.668 20.397 21.690 0.000 21.690 AB + CD --> AD + BC "Clc1cccc2c(Cl)cccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1ccc(Cl)c2c(Cl)cccc12 theory{pspw4} + [H][H] theory{pspw4}"
1149 26.160 19.875 21.221 0.000 21.221 AB + CD --> AD + BC "Clc1cccc2ccccc12 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2cccc(Cl)c12 theory{pspw4} + [H][H] theory{pspw4}"
1148 16.889 10.700 12.290 0.000 12.290 AB + CD --> AD + BC "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc2ccc1ccccc1c2 theory{pspw4} + [H][H] theory{pspw4}"
1144 17.300 11.060 12.593 0.000 12.593 AB + CD --> AD + BC "Clc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc(Cl)c1 theory{pspw4} + [H][H] theory{pspw4}"
1142 16.488 10.245 11.817 0.000 11.817 AB + CD --> AD + BC "c1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + [H][H] theory{pspw4}"
1141 17.068 10.993 12.627 0.000 12.627 AB + CD --> AD + BC "c2ccc1ccccc1c2 theory{pspw4} + Cl theory{pspw4} --> Clc1cccc2ccccc12 theory{pspw4} + [H][H] theory{pspw4}"
1140 -2.451 -2.937 -1.816 0.000 -1.816 AB + CD --> AD + BC "CC(C(Cl)(Cl)Cl)(C)C theory{pspw} + O theory{pspw} --> CC(C(Cl)(Cl)O)(C)C theory{pspw} + Cl theory{pspw}"
1134 -22.816 -23.776 -23.383 -4.014 -27.398 AB + CD --> AD + BC "C + ClCl --> CCl + Cl"
1132 -18.918 -14.778 -4.679 1.008 -3.671 AB + CD --> CABD "C=C + Cl --> CCCl"
1131 -27.065 -28.554 -27.395 -4.103 -31.498 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 xc{pbe0} + ClCl xc{pbe0} --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 xc{pbe0} + Cl xc{pbe0}"
1130 -24.261 -25.667 -24.484 -4.022 -28.507 AB + CD --> AD + BC "C1C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2CC1 + ClCl --> Cl[C@@H]1[C@H]2CC[C@@H]1[C@@H]1[C@H]2CCC1 + Cl"
1106 12.799 21.961 30.510 0.000 30.510 AB + CD --> AD + BC "C2=CC=CC1NNC1C=C2 theory{pspw4} + [H][H] theory{pspw4} --> NC1C=CC=CC=CC1N theory{pspw4}"
1105 -24.938 -14.562 -5.290 0.000 -5.290 AB + CD --> CABD "C2=CC=CC1N=NC1C=C2 theory{pspw4} + [H][H] theory{pspw4} --> C2=CC=CC1NNC1C=C2 theory{pspw4}"
1101 -31.255 -20.575 -12.002 0.000 -12.002 AB + CD --> CABD "N=N theory{pspw4} + [H][H] theory{pspw4} --> NN theory{pspw4}"
1082 14.720 13.914 12.329 0.659 12.988 AB + CD --> AD + BC "ClN(Cl)N(Cl)Cl + ClCl --> ClN(Cl)Cl + ClN(Cl)Cl"
1081 33.477 34.135 45.417 -1.006 44.411 AB + CD --> CABD "ClN=NCl + ClCl --> ClN(Cl)N(Cl)Cl"
1080 61.404 61.627 71.005 -0.806 70.199 AB + CD --> CABD "N#N + ClCl --> ClN=NCl"
1016 14.068 9.911 -0.685 -1.971 -2.656 CABD --> AB + CD "ClCC(Cl)CCl --> C=C(Cl)CCl + Cl"
1002 22.332 18.353 7.356 -2.352 5.004 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{m06-2x} --> C(=CCl)CCl xc{m06-2x} + Cl xc{m06-2x}"
1001 16.793 13.096 2.254 -2.136 0.119 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{pbe} --> C(=CCl)CCl xc{pbe} + Cl xc{pbe}"
1000 19.978 16.058 5.177 -2.304 2.873 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{pbe0} --> C(=CCl)CCl xc{pbe0} + Cl xc{pbe0}"
999 13.508 9.555 -1.299 -2.110 -3.409 CABD --> AB + CD "C(C(CCl)Cl)Cl xc{b3lyp} --> C(=CCl)CCl xc{b3lyp} + Cl xc{b3lyp}"
997 22.642 18.968 8.295 -0.931 7.365 CABD --> AB + CD "CC(CCl)Cl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
996 19.552 15.975 5.390 -0.802 4.588 CABD --> AB + CD "CC(CCl)Cl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
995 22.034 18.271 7.567 -0.951 6.616 CABD --> AB + CD "CC(CCl)Cl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
994 15.342 11.603 1.018 -0.724 0.294 CABD --> AB + CD "CC(CCl)Cl xc{b3lyp} --> C=CCCl xc{b3lyp} + Cl xc{b3lyp}"
993 20.746 16.670 6.397 -1.164 5.233 CABD --> AB + CD "C(CCl)CCl xc{m06-2x} --> C=CCCl xc{m06-2x} + Cl xc{m06-2x}"
992 18.285 14.218 4.162 -1.045 3.117 CABD --> AB + CD "C(CCl)CCl xc{pbe} --> C=CCCl xc{pbe} + Cl xc{pbe}"
991 20.919 16.672 6.504 -1.173 5.331 CABD --> AB + CD "C(CCl)CCl xc{pbe0} --> C=CCCl xc{pbe0} + Cl xc{pbe0}"
987 14.647 10.401 0.367 -0.906 -0.539 CABD --> AB + CD "C(CCl)CCl --> C=CCCl + Cl"
813 23.956 27.044 38.752 -1.439 37.313 AB + CD --> CABD "Aspirin + Cl --> CC(=O)OC1=C(C=[CH]([CH2]=C1)Cl)C(=O)O"
791 4.319 4.074 5.380 0.000 5.380 AB + CD --> AD + BC "ClCC(Cl)CCl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OCC(Cl)CCl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
790 -5.532 -5.075 -3.631 0.000 -3.631 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + S theory{pspw} xc{blyp} --> SC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
789 -6.105 -6.596 -5.649 0.000 -5.649 AB + CD --> AD + BC "ClC(Cl)(Cl)Cl theory{pspw} xc{blyp} + O theory{pspw} xc{blyp} --> OC(Cl)(Cl)Cl theory{pspw} xc{blyp} + Cl theory{pspw} xc{blyp}"
786 15.412 14.101 15.151 0.000 15.151 AB + CD --> AD + BC "Cl[Ge](Cl)(Cl)Cl theory{pspw4} + O theory{pspw4} --> O[Ge](Cl)(Cl)Cl theory{pspw4} + Cl theory{pspw4}"
785 4.550 4.206 5.337 0.000 5.337 AB + CD --> AD + BC "ClCC(Cl)CCl theory{pspw4} + O theory{pspw4} --> OCC(Cl)CCl theory{pspw4} + Cl theory{pspw4}"
784 20.648 19.357 21.239 0.000 21.239 ABC + DE --> DBE + AC "[H][Ge]([H])(Cl)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + O theory{pspw4} --> [H][Ge]([H])(O)[Ge]([H])(Cl)[Ge]([H])([H])Cl theory{pspw4} + Cl theory{pspw4}"
782 5.260 4.292 5.898 0.000 5.898 ABC + DE --> DBE + AC "Cl[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + O theory{pspw4} --> O[SiH2][SiH](Cl)[SiH2]Cl theory{pspw4} + Cl theory{pspw4}"
770 23.275 20.847 21.824 1.274 23.098 ABC + DE --> DBE + AC "C + Cl --> CCl + [HH]"
766 8.150 5.561 5.645 0.492 6.137 AB + CD --> AD + BC "[Al]Cl ^{2} xc{pbe} + O xc{pbe} --> O[Al] ^{2} xc{pbe} + Cl xc{pbe}"
746 12.211 8.046 -2.309 0.418 -1.890 CABD --> AB + CD "ClCC(Cl)C --> C=C(Cl)C + Cl"
745 13.843 9.833 -0.741 0.069 -0.671 CABD --> AB + CD "ClCC(Cl)C --> ClC=CC + Cl"
733 -2.961 -3.721 -2.225 -0.965 -3.190 ABC + DE --> DBE + AC "C xyzdata{C -4.35871 1.05179 0.44311 | H -3.71744 1.52014 1.19704 | H -5.03511 0.34981 0.93473 | H -4.93559 1.82584 -0.06684 | H -3.73421 0.52050 -0.27780} + CCl xyzdata{C -3.48116 -1.61471 0.96978 | H -3.70956 -2.31414 0.16002 | H -3.64592 -0.58881 0.63495 | H -4.10897 -1.83094 1.83742 | Cl -1.77912 -1.80623 1.42661} --> CC xyzdata{C 3.52635 -0.20792 0.52731 | H 3.24903 -0.99635 -0.17847 | C 3.52578 1.13977 -0.15652 | H 2.81253 -0.21925 1.35547 | H 4.51952 -0.43504 0.92509 | H 4.24761 1.15350 -0.97789 | H 3.79417 1.92860 0.55175 | H 2.53571 1.36376 -0.56349} + Cl xyzdata{Cl 3.52529 -3.59738 0.33234 | H 4.14912 -4.13442 -0.39711}"
721 3.602 2.772 3.870 0.106 3.977 AB + CD --> AD + BC "ClCCl + O --> Cl + OCCl"
705 -20.056 -15.939 -5.843 0.947 -4.896 AB + CD --> CABD "C=C theory{ccsd(t)} + Cl theory{ccsd(t)} --> CCCl theory{ccsd(t)}"
704 -22.849 -18.884 -8.806 1.157 -7.649 AB + CD --> CABD "C=C xc{pbe} + Cl xc{pbe} --> CCCl xc{pbe}"
700 -22.001 -17.533 -7.071 0.000 -7.071 AB + CD --> CABD "C=C theory{pspw} + Cl theory{pspw} --> CCCl theory{pspw}"
595 1.314 0.472 1.604 3.134 4.737 AB + CD --> AD + BC "ClCC(Cl)CCl + O --> OC(CCl)CCl + Cl"
594 2.398 1.645 2.677 2.967 5.644 AB + CD --> AD + BC "ClCC(Cl)CCl + O --> OCC(Cl)CCl + Cl"
478 -1.071 0.070 0.161 -3.428 -3.266 AB + CD --> AD + BC "Fc1ccccc1 + Cl --> Clc1ccccc1 + F"
465 -1.775 -1.569 -0.972 -1.915 -2.887 AB + CD --> AD + BC "Clc1ccccc1 + S --> Sc1ccccc1 + Cl"
326 -2.616 -3.737 -2.459 -2.123 -4.582 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
324 46.091 44.623 45.208 5.288 50.496 AB + CD --> AD + BC "2 Cl --> ClCl + [H][H]"
320 -1.587 -1.205 -2.408 0.000 -2.408 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + Cl theory{pspw4} --> Clc1ccccc1 theory{pspw4} + O theory{pspw4}"
297 -28.548 -30.271 -29.275 0.045 -29.230 AB + CD --> AD + BC "Oc1ccccc1 xc{pbe} + ClCl xc{pbe} --> Oc1ccccc1Cl xc{pbe} + Cl xc{pbe}"
296 -26.973 -28.800 -27.736 0.035 -27.701 AB + CD --> AD + BC "Oc1ccccc1 + ClCl --> Oc1ccccc1Cl + Cl"
295 -32.579 -34.402 -33.363 -0.175 -33.539 AB + CD --> AD + BC "Oc1ccccc1 theory{ccsd(t)} + ClCl theory{ccsd(t)} --> Oc1ccccc1Cl theory{ccsd(t)} + Cl theory{ccsd(t)}"
294 -23.991 -25.989 -24.935 0.000 -24.935 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw} + ClCl theory{pspw} --> Oc1ccc(Cl)cc1 theory{pspw} + Cl theory{pspw}"
293 -23.884 -26.075 -25.425 0.000 -25.425 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccc(Cl)cc1 theory{pspw4} + Cl theory{pspw4}"
292 -25.973 -27.979 -27.105 0.000 -27.105 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1ccccc1Cl theory{pspw4} + Cl theory{pspw4}"
291 -24.416 -26.623 -25.822 0.000 -25.822 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + ClCl theory{pspw4} --> Oc1cccc(Cl)c1 theory{pspw4} + Cl theory{pspw4}"
286 -5.721 -7.114 -5.945 -1.440 -7.386 ABC + DE --> DBE + AC "c1ccccc1 + OCCl --> OCc1ccccc1 + Cl"
285 -6.770 -8.078 -5.590 0.000 -5.590 ABC + DE --> DBE + AC "c1ccccc1 theory{pspw4} + CCl theory{pspw4} --> Cc1ccccc1 theory{pspw4} + Cl theory{pspw4}"
284 -6.121 -7.669 -6.584 -1.073 -7.657 ABC + DE --> DBE + AC "c1ccccc1 + CCl --> Cc1ccccc1 + Cl"
281 -26.038 -27.960 -27.123 -2.602 -29.726 AB + CD --> AD + BC "c1ccccc1 + ClCl --> Clc1ccccc1 + Cl"
231 6.710 3.777 -7.706 -2.799 -10.505 CABD --> AB + CD "FC(Cl)C(Cl)(Cl)OC(F)(F)F --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
230 14.304 11.159 0.200 -2.761 -2.561 CABD --> AB + CD "FC(F)(F)OC(Cl)C(F)(Cl)Cl --> Cl + FC(Cl)=C(Cl)OC(F)(F)F"
212 5.659 4.556 5.452 1.868 7.320 AB + CD --> AD + BC "CC(C)Cl + oxidane --> CC(C)O + hydrogen chloride"
178 6.412 5.437 6.367 1.694 8.061 AB + CD --> AD + BC "ethyl chloride + oxidane --> EtOH + hydrogen chloride"
111 7.267 6.424 7.330 1.673 9.003 AB + CD --> AD + BC "CCl + oxidane --> CO + hydrogen chloride"
98 21.924 24.880 34.944 -0.020 34.924 AB + CD --> CABD "c1ccccc1 + Cl --> ClC1C=CC=CC1"
96 4.695 3.451 4.279 2.033 6.312 AB + CD --> AD + BC "ClC(C)(C)C + O --> CC(C)(C)O + Cl"
90 19.568 16.701 17.983 0.984 18.966 ABC + DE --> DBE + AC "CC + Cl --> CCCl + [H][H]"
58 4.981 3.320 4.859 1.869 6.728 AB + CD --> AD + BC "ClC(C)(C)C + Ch3OH --> HCl + O(C(C)(C)C)C"
21 -22.001 -17.518 -7.056 0.000 -7.056 AB + CD --> CABD "C=C theory{pspw} + Cl theory{pspw} --> CCCl theory{pspw}"
20 -18.918 -14.777 -4.678 0.939 -3.740 AB + CD --> CABD "C=C + Cl --> CCCl"
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.