occpy 0.5.7__cp312-abi3-macosx_10_15_universal2.whl → 0.6.2__cp312-abi3-macosx_10_15_universal2.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (13) hide show
  1. bin/occ +0 -0
  2. occpy/_occpy.abi3.so +0 -0
  3. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/METADATA +3 -4
  4. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/RECORD +12 -7
  5. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/WHEEL +1 -1
  6. share/occ/basis/def2-mtzvpp-rij.json +4263 -0
  7. share/occ/basis/def2-mtzvpp.json +28241 -0
  8. share/occ/solvent/dielectric_constants.json +1971 -0
  9. share/occ/solvent/dielectrics.json +181 -0
  10. share/occ/solvent/draco.json +210 -0
  11. share/occ/solvent/smd.json +1971 -0
  12. occpy-0.5.7.dist-info/entry_points.txt +0 -0
  13. {occpy-0.5.7.dist-info → occpy-0.6.2.dist-info}/licenses/LICENSE.txt +0 -0
share/occ/solvent/dielectrics.json ADDED
@@ -0,0 +1,181 @@
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+ {
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+ "acetic acid": 6.2528,
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+ "acetone": 20.493,
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+ "acetonitrile": 35.688,
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+ "acetophenone": 17.440,
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+ "aniline": 6.8882,
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+ "anisole": 4.2247,
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+ "benzaldehyde": 18.220,
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+ "benzene": 2.2706,
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+ "benzonitrile": 25.592,
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+ "benzyl chloride": 6.7175,
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+ "1-bromo-2-methylpropane": 7.7792,
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+ "bromobenzene": 5.3954,
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+ "bromoethane": 9.01,
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+ "bromoform": 4.2488,
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+ "1-bromooctane": 5.0244,
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+ "1-bromopentane": 6.269,
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+ "2-bromopropane": 9.3610,
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+ "1-bromopropane": 8.0496,
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+ "butanal": 13.450,
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+ "butanoic acid": 2.9931,
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+ "1-butanol": 17.332,
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+ "2-butanol": 15.944,
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+ "butanone": 18.246,
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+ "butanonitrile": 24.291,
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+ "butyl acetate": 4.9941,
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+ "butylamine": 4.6178,
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+ "n-butylbenzene": 2.360,
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+ "sec-butylbenzene": 2.3446,
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+ "tert-butylbenzene": 2.3447,
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+ "carbon disulfide": 2.6105,
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+ "carbon tetrachloride": 2.2280,
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+ "chlorobenzene": 5.6968,
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+ "sec-butyl chloride": 8.3930,
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+ "chloroform": 4.7113,
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+ "1-chlorohexane": 5.9491,
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+ "1-chloropentane": 6.5022,
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+ "1-chloropropane": 8.3548,
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+ "o-chlorotoluene": 4.6331,
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+ "m-cresol": 12.440,
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+ "o-cresol": 6.760,
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+ "cyclohexane": 2.0165,
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+ "cyclohexanone": 15.619,
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+ "cyclopentane": 1.9608,
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+ "cyclopentanol": 16.989,
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+ "cyclopentanone": 13.58,
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+ "cis-decalin": 2.2139,
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+ "trans-decalin": 2.1781,
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+ "decalin (cis-trans mixture)": 2.196,
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+ "1-decanol": 7.5305,
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+ "1,2-dibromoethane": 4.9313,
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+ "dibromomethane": 7.2273,
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+ "dibutyl ether": 3.0473,
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+ "o-dichlorobenzene": 9.9949,
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+ "1,2-dichloroethane": 10.125,
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+ "cis-dichloroethylene": 9.200,
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+ "trans-dichloroethylene": 2.140,
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+ "dichloromethane": 8.930,
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+ "diethyl ether": 4.2400,
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+ "diethyl sulfide": 5.723,
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+ "diethylamine": 3.5766,
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+ "diiodomethane": 5.320,
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+ "diisopropyl ether": 3.380,
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+ "dimethyl disulfide": 9.600,
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+ "dimethylsulfoxide": 46.826,
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+ "N,N-dimethylacetamide": 37.781,
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+ "cis-1,2-dimethylcyclohexane": 2.060,
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+ "N,N-dimethylformamide": 37.219,
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+ "2,4-dimethylpentane": 1.8939,
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+ "2,4-dimethylpyridine": 9.4176,
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+ "2,6-dimethylpyridine": 7.1735,
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+ "1,4-dioxane": 2.2099,
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+ "diphenyl ether": 3.730,
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+ "dipropylamine": 2.9112,
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+ "n-dodecane": 2.0060,
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+ "1,2-ethanediol": 40.245,
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+ "ethanethiol": 6.667,
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+ "ethanol": 24.852,
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+ "ethyl acetate": 5.9867,
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+ "ethyl formate": 8.3310,
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+ "ethylbenzene": 2.4339,
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+ "ethylphenyl ether": 4.1797,
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+ "fluorobenzene": 5.420,
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+ "1-fluorooctane": 3.890,
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+ "formamide": 108.94,
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+ "formic acid": 51.100,
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+ "n-heptane": 1.9113,
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+ "1-heptanol": 11.321,
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+ "2-heptanone": 11.658,
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+ "4-heptanone": 12.257,
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+ "n-hexadecane": 2.0402,
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+ "2-hexanone": 14.136,
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+ "1-hexene": 2.0717,
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+ "1-iodobutane": 6.173,
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+ "1-iodohexadecane": 3.5338,
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+ "iodomethane": 6.8650,
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+ "1-iodopentane": 5.6973,
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+ "1-iodopropane": 6.9626,
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+ "isopropylbenzene": 2.3712,
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+ "p-isopropyltoluene": 2.2322,
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+ "mesitylene": 2.2650,
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+ "methanol": 32.613,
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+ "2-methoxyethanol": 17.200,
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+ "methyl acetate": 6.8615,
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+ "methyl benzoate": 6.7367,
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+ "methyl butanoate": 5.5607,
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+ "methyl formate": 8.8377,
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+ "4-methyl-2-pentanone": 12.887,
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+ "methyl propanoate": 6.0777,
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+ "2-methyl-1-propanol": 16.777,
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+ "2-methyl-2-propanol": 12.470,
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+ "N-methylaniline": 5.9600,
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+ "methylcyclohexane": 2.024,
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+ "N-methylformamide (E-Z mixture)": 181.56,
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+ "2-methylpentane": 1.890,
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+ "2-methylpyridine": 9.9533,
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+ "3-methylpyridine": 11.645,
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+ "4-methylpyridine": 11.957,
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+ "nitrobenzene": 34.809,
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+ "nitroethane": 28.290,
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+ "nitromethane": 36.562,
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+ "1-nitropropane": 23.730,
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+ "2-nitropropane": 25.654,
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+ "o-nitrotoluene": 25.669,
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+ "n-nonane": 1.9605,
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+ "1-nonanol": 8.5991,
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+ "5-nonanone": 10.600,
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+ "n-octane": 1.9406,
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+ "1-octanol": 9.8629,
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+ "2-octanone": 9.4678,
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+ "n-pentadecane": 2.0333,
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+ "pentanal": 10.0,
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+ "n-pentane": 1.8371,
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+ "pentanoic acid": 2.6924,
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+ "1-pentanol": 15.130,
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+ "2-pentanone": 15.200,
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+ "3-pentanone": 16.780,
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+ "1-pentene": 1.9905,
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+ "E-2-pentene": 2.051,
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+ "pentyl acetate": 4.7297,
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+ "pentylamine": 4.2010,
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+ "perfluorobenzene": 2.029,
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+ "phenylmethanol": 12.457,
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+ "propanal": 18.500,
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+ "propanoic acid": 3.440,
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+ "1-propanol": 20.524,
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+ "2-propanol": 19.264,
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+ "propanonitrile": 29.324,
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+ "2-propen-1-ol": 19.011,
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+ "propyl acetate": 5.5205,
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+ "propylamine": 4.9912,
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+ "pyridine": 12.978,
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+ "tetrachloroethene": 2.268,
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+ "tetrahydrofuran": 7.4257,
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+ "tetrahydrothiophene-S,S-dioxide": 43.962,
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+ "tetralin": 2.771,
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+ "thiophene": 2.7270,
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+ "thiophenol": 4.2728,
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+ "toluene": 2.3741,
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+ "tributyl phosphate": 8.1781,
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+ "1,1,1-trichloroethane": 7.0826,
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+ "1,1,2-trichloroethane": 7.1937,
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+ "trichloroethene": 3.422,
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+ "triethylamine": 2.3832,
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+ "2,2,2-trifluoroethanol": 26.726,
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+ "1,2,4-trimethylbenzene": 2.3653,
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+ "2,2,4-trimethylpentane": 1.9358,
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+ "n-undecane": 1.9910,
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+ "m-xylene": 2.3478,
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+ "o-xylene": 2.5454,
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+ "p-xylene": 2.2705,
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+ "xylene": 2.3879,
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+ "water": 78.400
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+ }
share/occ/solvent/draco.json ADDED
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