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Displaying assets 31 - 60 of 1998254 in total. Search results limited to 100 out of 66609 pages. Please refine your search query.

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    • John Wiley & Sons, Inc. 
    Description Substitution effects of inverse sandwich complexes calculated at B3LYP/6‐31G(d) level (LANL2DZ basis set for In and Tl) (kcal/mol).
     
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    • John Wiley & Sons, Inc. 
    Description The reaction energies of reactions 1, 2, and 3 obtained at B3LYP/def2‐TZVPP level (kcal/mol).
     
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    • John Wiley & Sons, Inc. 
    Description Spectroscopic parameter comparison with available measurements and other calculations for the X2Πu electronic state.
     
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    • John Wiley & Sons, Inc. 
    Description Spectroscopic parameter comparison with available measurements and other calculations for the A2Σ g+ and B2Σ u+ electronic states.
     
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    • John Wiley & Sons, Inc. 
    Description Comparisons of vibrational levels and molecular constants with experiments for the X2Πu electronic state.
     
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    • John Wiley & Sons, Inc. 
    Description The vibrational levels and molecular constants for the A2Σ g+ electronic state.
     
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    • John Wiley & Sons, Inc. 
    Description The vibrational levels and molecular constants for the B2Σ u+ electronic state.
     
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    • John Wiley & Sons, Inc. 
    Description Relative energies (kcal/mol) of the neutral and protonated forms of 5‐methyldynatoins and its thio derivatives.
     
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    • John Wiley & Sons, Inc. 
    Description Calculated gas phase proton affinities of 5‐methylhydantoin and its thio derivatives at B3LYP/6–311+G(3df,2p)//B3LYP/6–311+G(d,p) and BP686–311+G(3df,2p)//B3LYP/6–311+G(d,p) levels of theory.
     
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    • John Wiley & Sons, Inc. 
    Description Proton affinity values (kcal/mol) of H2O and H2S obtained at DFT and CCSD(T) levels of theory, with experimental values given for calibration.
     
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    • John Wiley & Sons, Inc. 
    Description Energy decomposition analysis of the most stable protonated tautomers of 5‐methylhydantoin and its thio derivatives at BP68/TZ2P+.
     
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    • John Wiley & Sons, Inc. 
    Description Relative free energies (ΔG0 in kJ mol−1) for hydrogen‐bonded (2a) and chlorine‐bonded (2b) complexes[a] for selected amines calculated at the B3LYP/6‐311++G(2d,p) level of theory...
     
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    • John Wiley & Sons, Inc. 
    Description Experimental ΔG# for chlorination of selected amines,[a] ΔG# for the reaction pathway 1 + HOCl → TSa → 3 + H2O[b]] calculated in the gas phase and in the implicit model solvent (ε = 78.4),[[c]] and...
     
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    • John Wiley & Sons, Inc. 
    Description The calculated energy of the highest occupied molecular orbital (EHOMO, in Hartree),[a] NBO occupancy of the natural lone pair orbital of N atom (LPN) with the contribution of p component (% p),...
     
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    • John Wiley & Sons, Inc. 
    Description Relative energies (ΔG in kJ mol−1) for hydrogen‐, chlorine‐, and oxygen‐bonded complexes for substituted anilines[a] calculated at the B3LYP/6‐311+G(d,p) level.
     
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    • John Wiley & Sons, Inc. 
    Description The calculated energy of the highest occupied molecular orbital (EHOMO, in Hartree),[a] NBO occupancy of the natural lone pair orbital of N atom (LPN) with the contribution of p component (% p),...
     
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    • John Wiley & Sons, Inc. 
    Description The relative energies of the equilibrium conformations of DN at various levels of theory (kJ mol−1).
     
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    • John Wiley & Sons, Inc. 
    Description The selected charge transfer energies of DN forms at B3LYP/6‐311++G (d,p) level.
     
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    • John Wiley & Sons, Inc. 
    Description The selected geometrical parameters of DN and NH conformers at B3LYP/6‐311++G (d,p) level (Å).
     
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    • John Wiley & Sons, Inc. 
    Description The forward and backward potential energies barriers of proton transfer in some of tautomeric equilibriums (kJ mol−1).
     
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    • John Wiley & Sons, Inc. 
    Description The hydrogen bond energies of NH‐11, NH‐13 and MA at various level of theory (kJ mol−1).
     
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    • John Wiley & Sons, Inc. 
    Description The selected topological parameters of IMHB and ring critical points of hydrogen bonded forms.
     
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    • John Wiley & Sons, Inc. 
    Description The selected charge transfer energies of NH‐11, NH‐13 and MA at B3LYP/6‐311++G (d,p) level (kcal mol−1).
     
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    • John Wiley & Sons, Inc. 
    Description The relative stabilities of ground and transition state of NH‐11 and MA at various levels of theory.
     
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    • John Wiley & Sons, Inc. 
    Description The relative energies of equilibrium conformations of DN in the aqueous solvent (kJ mol−1).
     
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    • John Wiley & Sons, Inc. 
    Description A novel series of Van der Waal's (VdW) radii (Å) labeled IDSCRF radii, emerging from electron density topologies (both ρ = 0.001 a.u. and ∇2ρ = 0.001 a.u.) based on MP2(FU)/DZVP+SCVS wavefunctions,...
     
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    • John Wiley & Sons, Inc. 
    Description The first two vibrational frequencies (cm−1) for MgBr2 calculated by different methods in tetrahydrofuran (THF) solvent and program package revisions.
     
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    • John Wiley & Sons, Inc. 
    Description Aqueous solvation free energies (kcal mol−1) derived from IDSCRF radii, SCIPCM, Bader, UFF, UA0, and Bondi solvation models with B3LYP‐SCRF/6–31G(d,p), using a test set of molecular geometries...
     
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    • John Wiley & Sons, Inc. 
    Description The van der Walls radii (Å) for selected main‐group elements used in the calculations within this work.
     
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    • John Wiley & Sons, Inc. 
    Description Optimized bond lengths (Å) and bond angle (°) for selected metal‐containing system under solvent of THF and gas phase, computed at the B3LYP/DZVP level of theory.
     

Displaying assets 31 - 60 of 1998254 in total. Search results limited to 100 out of 66609 pages. Please refine your search query.