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New
or
Modified since September 2005
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Visit http://homepage.mac.com/wcbailey/nqcc/ for more recent up-dates.
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31 July 06 |
Cl nqcc's in Fluoroacetyl Chloride. |
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27 July 06 |
N and Cl nqcc's in 2-Chloroacetamide. |
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15 July 06 |
N nqcc's in Cyanomethanimine. |
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14 July 06 |
N nqcc's in Acrylamide. |
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9 July 06 |
Br and N nqcc's in trans-3-Bromopropionitrile. |
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9 July 06 |
Experimental Cl nqcc's in trans-3-Chloropropionitrile. |
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2 July 06 |
N and Cl nqcc's in trans- and gauche 3-Chloropropionitrile. |
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1 July 06 |
N and Cl nqcc's in 2-Chloropropionitrile. |
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29 June 06 |
Nitrogen nqcc's in trans-1-Cyanopropane and gauche-1-Cyanopropane. |
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29 June 06 |
Nitrogen nqcc's in Formanilide. |
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28 June 06 |
Nitrogen nqcc's in N-Methylpropionamide. |
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24 June 06 |
75As nqcc's in Arsabenzene. |
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20 June 06 |
N and Cl nqcc's in 2- and 4-Chlorobenzonitrile. |
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20 June 06 |
N and Cl nqcc's in 3-Chlorobenzonitrile. |
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16 June 06 |
Br nqcc's in 2-Bromopropane. |
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16 June 06 |
33S nqcc's in Disulfur Monoxide. |
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4 June 06 |
Chlorine. Recalibration of B1LYP/TZV(3df,3p) model for calculation of the nqcc's with most recent nqcc's for chloroform. |
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2 June 06 |
Nitrogen nqcc's in Cyclopropyl Cyanide. |
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1 June 06 |
Chlorine nqcc's in Cyclopropyl Chloride and 1,1-Dichlorocyclopropane. Modified. Calculation on MP2/6-311+G(2d,p) ropt structure. |
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29 May 06 |
Nitrogen nqcc's in CH2NH. Modified. Calculation on re structure of Margulès et al. |
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28 May 06 |
Nitrogen nqcc's in N-Cyanomethanimine. |
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12 May 06 |
Calculated S-33 nqcc's in Hydrogen Trisulfide, cis and trans. |
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11 May 06 |
Bromine nqcc's in Cyclohexyl Bromide, axial and equatorial. |
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10 May 06 |
Chlorine nqcc's in ClPO. |
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10 May 06 |
Chlorine nqcc's in Phosphenic Chloride. |
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9 May 06 |
Nitrogen nqcc's in alpha-Fluoroacetamide. |
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4 May 06 |
Cl nqcc's in Cyclohexyl Chloride, axial and equatorial. |
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1 May 06 |
Calculated 7Li nqcc's in Lithium Monomethyl. |
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24 April 06 |
Chloroform, modified. New experimental chlorine nqcc's. |
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23 April 06 |
S-33 nqcc's in Disulfane. |
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18 April 06 |
Methylthiirane and Dimethyl Disulfide. Modified, Øz,n and Øy,bi. |
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17 April 06 |
Calculated S-33 nqcc's in 1,2-Dithiin. |
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13 April 06 |
Dimethylsulfoxide. Modified, calculation on both the rs structure of Feder et al. and of Typke. |
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12 April 06 |
Calculated S-33 nqcc's in Thio-thionylfluoride. |
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12 April 06 |
S-33 nqcc's in t-2,3-Dimethylthiirane. |
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11 April 06 |
S-33 nqcc's in 2,2-Dimethylthiirane. |
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10 April 06 |
S-33 nqcc's in Methylthiirane. |
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6 April 06 |
S-33 nqcc's in Dimethyl Disulfide. |
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5 April 06 |
HNNN, modified. Calculation on the ro structure of Shen and Durig (2003). |
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4 April 06 |
Cl nqcc's in (E)-Chloroacetaldehyde Oxime. |
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3 April 06 |
Calculated Cl nqcc's in Germanium Dichloride. |
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1 April 06 |
N nqcc's in 1,2-Dicyanocyclobutene. |
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30 March 06 |
Cl nqcc's in SiCl2. Modified. Calculation on the equilibrium molecular structure of Fujitake and Hirota (1994). |
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29 March 06 |
Br nqcc's in Silicon Monobromide Ion. |
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28 March 06 |
Calculated N nqcc's in trans-Diazene. |
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27 March 06 |
Cl nqcc's in 1,1-Dichloroethane. |
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27 March 06 |
Cl nqcc's in gauche-1,2-dichloroethane. |
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26 March 06 |
Cl nqcc's in Dichlorofluoromethane. |
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25 March 06 |
1-Asabicyclo[2.2.2.]octane. Modified. Calculation on substitution structure of Consalvo and Stahl (1998). |
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21 March 06 |
Vinyl Bromide. Calculation on each of several structures of Zvereva-Loëte et al. |
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20 March 06 |
FClO2. Modified. Expt nqcc's of Müller (2000). |
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19 March 06 |
N nqcc's in Propynyl Isocyanide. |
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18 March 06 |
N nqcc's in n-Butyl Cyanide anti-anti, anti-gauche, gauche-anti. |
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16 March 06 |
Pyrrolidine. Modified. Calculation of the N nqcc's on the ro structures of Velino et al. |
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14 March 06 |
Cl nqcc's in Chlorodimethylsilane. |
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14 March 06 |
1,4-Chlorofluorobenzene. Expt. data. |
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8 March 06 |
Br nqcc's in 2-Bromoethanol. |
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5 March 06 |
N nqcc's in 3-Cyanocyclopropene. |
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2 March 06 |
Cl nqcc's in Cyclobutyl Chloride. |
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2 March 06 |
N nqcc's in 1-Asabicyclo[2.2.2.]octane. |
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27 Feb 06 |
Cl nqcc's in 1-Chlorobicyclo[1.1.1.]pentane. |
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26 Feb 06 |
Calculated B and Cl nqcc's in 1-Chloroborepin. |
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26 Feb 06 |
Calculated B nqcc's in Borepin. |
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25 Feb 06 |
Cl and Ga nqcc's calculated in GaCl3. |
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25 Feb 06 |
Calculated nqcc's for D in Phosphorus Trideuteride. |
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23 Feb 06 |
Calculated N nqcc's in Glycine. |
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22 Feb 06 |
Methyl Cyanate. Calculated N nqcc's. |
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22 Feb 06 |
N nqcc's in Piperazine. Calculated nqcc's, ab initio structures. |
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21 Feb 06 |
N nqcc's in Morpholine. Calculation on the ro structure of Indris, et al. |
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17 Feb 06 |
Cl nqcc's in 2-Chloropropan-1-ol (g-ga) and (g'-gg). |
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17 Feb 06 |
Cl nqcc's in 1-Chloropropan-2-ol (h-gg). |
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16 Feb 06 |
Cl nqcc's in 1-Chloropropan-2-ol (m-ga). |
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14 Feb 06 |
Calculated Cl nqcc's in t-1-Chloro-2-fluoroethylene. |
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14 Feb 06 |
Calculated Cl nqcc's in 1,1-Dichloro-2,2-Difluoroethylene. |
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14 Feb 06 |
Cl nqcc's in Chlorotrifluoroethylene. |
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13 Feb 06 |
Cl nqcc's in 1-Chloro-1-Fluoroethylene. |
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12 Feb 06 |
N and Br nqcc's in BrCN. Calculation on the ro, rs, rm, and re molecular structures of Tamassia et al. |
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12 Feb 06 |
Cl nqcc's in 2-Chloro-1,1,1,2-tetrafluoroethane. |
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30 Jan 06 |
Arsenic calibration. Vinylarsine. AsCl3, AsD3, AsP, and AsH2, all modified. |
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25 Jan 06 |
Br nqcc's in Silyl Bromide. Modified. Calculation on equilibrium structure of Demaison et al. (1997). |
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24 Jan 06 |
Thiirane. ro structure and nqcc's of Hirao et al. (2001). |
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24 Jan 06 |
NNH+ and HNCCN+. Update, Gottlieb et al. (2000) expt nqcc's. |
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23 Jan 06 |
Nitrogen nqcc's in 2-azetidinone. |
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22 Jan 06 |
Chlorine nqcc's in (Chloromethyl)oxirane. |
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22 Jan 06 |
Chlorine nqcc's in (Chloromethyl)cyclopropane. |
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16 Jan 06 |
Nitrogen nqcc's in Quinoline and Isoquinoline. |
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14 Jan 06 |
Nitrogen nqcc's in Propionamide. |
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12 Jan 06 |
Nitrogen nqcc's in Formamide. Calculation on ab initio structures. |
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11 Jan 06 |
Nitrogen nqcc's in N-Acetylglycine. |
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7 Jan 06 |
Chlorine nqcc's in 2-Chloroethyl ethyl sulfide. |
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3 Jan 06 |
Nitrogen nqcc's in Dimethylamine. Modified. Ab initio structures. |
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1 Jan 06 |
Nitrogen and Deuterium nqcc's in Morpholine. |
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30 Dec 05 |
Nitrogen and Deuterium nqcc's in Ketenimine. |
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29 Dec 05 |
Nitrogen and Deuterium nqcc's in Piperidine. |
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25 Dec 05 |
Nitrogen nqcc's in Acetamide. |
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23 Dec 05 |
Nitrogen nqcc's in N-Methylacetamide. |
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16 Dec 05 |
Oxygen nqcc's in Protonated Carbon Monoxide. |
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15 Dec 05 |
Cl and Br nqcc's in Bromochlorofluoromethane. |
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11 Dec 05 |
Nitrogen nqcc's in Pyrrolidine (Tetrahydropyrrole). |
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9 Dec 05 |
Bromine nqcc's in 1-Bromo-1-Fluoroethane. |
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28 Nov 05 |
Nitrogen nqcc's in 1-Cyano-3-fluoro-but-1-ene. |
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27 Nov 05 |
Nitrogen nqcc's in N-Ethylformamide. |
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22 Nov 05 |
Software |
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20 Nov 05 |
Chlorine nqcc's in 2-Chloroethanol. |
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19 Nov 05 |
Chlorine nqcc's in Oxiranecarbochlorine. |
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19 Nov 05 |
Nitrogen nqcc's in Hydrazine. |
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17 Nov 05 |
Chlorine nqcc's in 1-Chloro-1-Fluoroethane. |
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17 Nov 05 |
Nitrogen nqcc's in Urea. |
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16 Nov 05 |
Nitrogen nqcc's in Isobutylnitrile. |
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15 Nov 05 |
Oxiranecarbonitrile Calculation of N nqcc's on MP2/6-311+G(d,p) optimized structure. |
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24 Oct 05 |
Methyl Hypochlorite. Calculation of Cl nqcc's on MP2/cc-pVTZ optimized structure. |
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23 Oct 05 |
2,2-Chlorofluoropropane. Re-calculation of Cl nqcc's, corrected molecular geometry. |
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20 Oct 05 |
N-Methylpyrrole. Poster paper, "Calculation of 14N Quadrupole Coupling Constants
on Optimized Molecular Structures of N-Methylpyrrole" Molecular
Quantum Mechanics, An International Conference, University of
Washington, July 2001. Poster PDF. |
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20 Oct 05 |
Oxazole. Calculation of N nqcc's on "best" molecular structure of Kumar et al. |
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14 Oct 05 |
As and D nqcc's in Arsenic
Trideuteride. |
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12 Oct 05 |
N nqcc's in Iminosulfur Oxydifluoride. |
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12 Oct 05 |
2H-Azirine. N nqcc's calculated on B3LYP/6-31G(3d,3p) optimized molecular structure. |
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10 Oct 05 |
Nitrogen nqcc's in Thiohydroxylamine. |
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7 Oct 05 |
Dimethylamine. Calculation of nitrogen nqcc's on B3P86/ and MP2/6-311+G(3d,3p) optimized molecular structure. |
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3 Oct 05 |
Vinyl Isocyanide and Ethyl Isocyanide. Calculation of nitrogen nqcc's on B3P86/6-31G(3d,3p) optimized molecular structure. |
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28 Sept 05 |
2-Chloroacrylonitrile. Correction. Calc. Xbb(37Cl) = + 0.04 MHz, not negative as was previously entered. |
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27 Sept 05 |
Bromobenzene. PBE1PBE/6-31G(3d,3p) optimization. |
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27 Sept 05 |
Methyl Thiocyanate. Modified. |
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22 Sept 05 |
My Publications. Full text PDF files. |
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12 Sept 05 |
t-Butyl Bromide. Modified. Calculation on PBE1PBE/6-31G(3d,3p) optimized molecular structure. |
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10 Sept 05 |
Br nqcc's in Bromoacetyl Fluoride. |
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9 Sept 05 |
Cl and Br nqcc's in Bromoacetyl Chloride. |
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6 Sept 05 |
ClCN, modified. Chlorine nqcc's of Varadwaj et al. (2005). |
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