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input/solvation/libraries Expand file tree Collapse file tree Original file line number Diff line number Diff line change 87158715Rani, K. Y. (2007) Viscosity of Liquids. Springer, The Netherlands: Dordrecht.
87168716""" ,
87178717)
8718-
8719- entry (
8720- index = 204 ,
8721- label = "dummy solvent" ,
8722- molecule = "O" ,
8723- solvent = SolventData (
8724- # Abraham gas-to-solvent parameters for solvation free energy (dGsolv) correction at 298K
8725- s_g = 0 ,
8726- b_g = 0 ,
8727- e_g = 0 ,
8728- l_g = 0 ,
8729- a_g = 0 ,
8730- c_g = 0 ,
8731- # Mintz parameters for solvation enthaly (dHsolv) correction at 298K
8732- s_h = 0 ,
8733- b_h = 0 ,
8734- e_h = 0 ,
8735- l_h = 0 ,
8736- a_h = 0 ,
8737- c_h = 0 ,
8738- # viscosity parameters
8739- A = 0 ,
8740- B = 0 ,
8741- C = 0 ,
8742- D = 0 ,
8743- E = 0 ,
8744- # These are SOLUTE parameters that can be potentially used for intrinsic rate correction in H-abstraction rxns
8745- alpha = None ,
8746- beta = None ,
8747- # Dielectric constant
8748- eps = 1 ,
8749- #index of refraction
8750- n = 1 ,
8751- # Name of the solvent used in the external fluid property calculation package, CoolProp.
8752- name_in_coolprop = "water" ,
8753- ),
8754- # The number of data used to fit the Abraham and Mintz parameters and their associated solvation free energy and
8755- # solvation enthalpy mean absolute error.
8756- dataCount = DataCountSolvent (
8757- dGsolvCount = 5224 ,
8758- dGsolvMAE = (0 ,'kcal/mol' ),
8759- dHsolvCount = 58 ,
8760- dHsolvMAE = (0 ,'kcal/mol' ),
8761- ),
8762- shortDesc = u""" """ ,
8763- longDesc =
8764- u"""
8765- This is a dummy solvent with no Abraham and Mintz parameters for debugging.
8766- """ ,
8767- )
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