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Displaying assets 61 - 90 of 1998254 in total. Search results limited to 100 out of 66609 pages. Please refine your search query.
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Description The first nine lowest frequencies for full mass‐weighted force constant matrices (Cartesian coordinates), along with their respective translationally and rotationally projected frequencies (first...
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Description Solvation energies(kcal•mol− 1), solvation free energies (kcal•mol− 1), surface area (Å2), and cavity volume [Å3], for selected metal‐containing molecular systems, emerging from calculations using...
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Description The comparison of solvation free energies (the difference of free energy in solution and in gas phase) for selected metal‐containing molecular systems in explicit + implicit THF solvent model,...
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Description Structural parameters of the complexes under study.
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Description Total electronic energies of the systems under study.
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Description NICS values located at different geometrical centers.
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Description Excited state calculation in accordance to TD‐DFT methodology.
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Description NBO partial charges on the nanohybrid system CHN + extended porphyrin. All systems refer to the face‐to‐face arrangement.
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Description Comparison of the spectroscopic parameters obtained by the MRCI+Q/aug‐cc‐pV5Z+ CV+DK with the measurements for the 12C16O species.
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Description Effect on the spectroscopic parameters of the a3Π electronic state for the 12C16O species by the SO coupling for the MRCI+Q/aug‐cc‐pV5Z+CV+DK calculations.
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Description Comparison of the present G(υ), Bυ and Dυ results with the measurements for the and a3Π electronic states of the 12C16O isotopologue.
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Description Comparison of the present G(υ), Bυ and Dυ results with the experimental data for the a'3E+ and A1Π electronic states of the 12C16O isotopologue.
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Description Selected computed data for (CO)3Ti(η6‐PHND) and CpV(η6‐PHND) model complexes without symmetry constraint.
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Description Calculated π orbital occupations of the phenanthridine fragment after interaction with CpM and (CO)3M moieties in the computed models (singlet states).
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Description Selected computed data for (CO)3Cr((η6‐PHND), and CpMn(η6‐PHND) model complexes.
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Description Selected computed data for (CO)3Fe((η4‐PHND) model complexes without symmetry constraint.
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Description Selected computed data for CpCo(PHND) model complexes without symmetry constraint.
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Description Selected computed data for (CO)3Ni((PHND) model complexes.
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Description Results of two classes of Padé approximants for the 〈T〉 perturbation series of the quartic anharmonic oscillator.
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Description Advantage of using a WGM of two classes of PA: a case study of the energy series E as [N/N]2/3[(N + 1)/N]1/3 at λ = 10,000.
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Description Advantage of using a WGM of two classes of PA: a case study of the kinetic energy series 〈T〉 as [N/N]2/3[(N + 1)/N]1/3 at λ = 10,000.
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Description Advantage of using a WGM of two classes of PA: a case study of λ〈x4〉 series as [N/N]2/3[(N + 1)/N]1/3 at λ = 10,000.
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Description AAWGMPA results (see text) for certain properties of the ground state of the quartic anharmonic oscillator problem at λ = 10.
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Description AAWGMPA results (see text) for certain properties of the ground state of the quartic anharmonic oscillator problem at λ = 40,000.
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Description Diagonal Padé approximants to 〈T〉/E at λ = 10,000.
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Description Diagonal Padé approximants to λ〈x4〉/E at λ = 10,000.
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Description Results of diagonal Padé approximants at various λ‐values with 20 terms of the energy series after repeated Aitken transformation.
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Description Main optimized ground state geometry parameters of 1–4 together with the experimental values of 1.
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Description Calculated HOMO and LUMO energy levels of 1–4 in CH2Cl2 media and gas phase.
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Description IPs, electronic affinities, extraction potentials, and reorganization energies for calculated at the DFT/PBE1PBE Level.
Displaying assets 61 - 90 of 1998254 in total. Search results limited to 100 out of 66609 pages. Please refine your search query.