Introduction to Dissociation Energies
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Dissociation Energies sentence examples within density functional theory
By introducing two parameters in the converted density functionals, we are able to calculate bond dissociation energies of comparable accuracy as those calculated by multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory (CASPT2).
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In this work, density functional theory (DFT) at B3LYP-D3/6-311+G(d,p) and M062X-D3/ma-def2 TZVPP levels was employed to calculate the bond dissociation energies (BDEs) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (QNO2) under different external electric field.
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Dissociation Energies sentence examples within collision induced dissociation
The collision-induced dissociation mechanism of the different complexes of [β-CD + ABSA + Li]+ and [λ-CD + ABSA + Na]+ using tandem mass spectrometry exhibited the same dissociation process with slightly different dissociation energies, which the smaller cross-section requires higher collision energy that means the smaller complex with tighter and more stable conformation than a larger complex for the ABSA complexes.
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Threshold collision-induced dissociation is utilized to determine the bond dissociation energies (BDEs) of the 2 : 1 clusters of 1-alkyl-3-methylimidazolium cations and the hexafluorophosphate anion, [2Cnmim:PF6]+.
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Dissociation Energies sentence examples within 1 methyl ethyl
Electron ionization mass spectra, ionization, and appearance energies and bond energies (as dissociation energies) are reported for benzoic acid-1-methyl-ethyl ester (BAIPE), benzoic acid-1-deutero-1-methyl-ethyl ester (BAIPED1), benzoic acid-2,2,2-trideutero-1-trideuteromethyl-ethyl ester (BAIPED6) as well as nicotinic acid-1-methyl-ethyl ester (NAIPE), nicotinic acid-1-deutero-1-methyl-ethyl ester (NAIPED1), and nicotinic acid-2,2,2-trideutero-1-trideuteromethyl-ethyl ester (NAIPED6).
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Dissociation Energies sentence examples within Bond Dissociation Energies
By introducing two parameters in the converted density functionals, we are able to calculate bond dissociation energies of comparable accuracy as those calculated by multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory (CASPT2).
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Mechanisms for formation of iron tetracarbonyl, iron tricarbonyl, and iron dicarbonyl are proposed and theoretically validated with one-dimensional cuts through the potential energy surface as well as bond dissociation energies.
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Dissociation Energies sentence examples within Calculated Dissociation Energies
Comparison of the dependence of fragment ion yields as a function of deposited photon energy with calculated dissociation energies and collision-induced dissociation measurements performed under single-collision conditions suggests that a substantial fraction of photo-activated ions decompose through non-statistical fragmentation pathways.
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Dissociation Energies sentence examples within Corresponding Dissociation Energies
Density functional theory (DFT) simulations provide insights on this difference upon modeling the interaction of each cyclotrimer molecule (and other analogous ones) with an Al atom on the one hand and contrasting the resulting binding energies with the corresponding dissociation energies of the metallophically-bound crystalline solid form of each trimer.
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We demonstrate that stable surface vacancy clusters with large binding energies accelerate the adsorption of CO molecules by decreasing the corresponding dissociation energies.
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Dissociation Energies sentence examples within Different Dissociation Energies
The collision-induced dissociation mechanism of the different complexes of [β-CD + ABSA + Li]+ and [λ-CD + ABSA + Na]+ using tandem mass spectrometry exhibited the same dissociation process with slightly different dissociation energies, which the smaller cross-section requires higher collision energy that means the smaller complex with tighter and more stable conformation than a larger complex for the ABSA complexes.
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“T-shaped” structures of H2 adsorptions to Cu or Rg atoms with different dissociation energies can be found (H2-CuRgQ or H2-RgCuQ).
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Dissociation Energies sentence examples within Equilibrium Dissociation Energies
Equilibrium dissociation energies, De , of four series of halogen- and hydrogen-bonded complexes B⋅⋅⋅XCF3 (X=H, Cl, Br and I) are calculated ab initio at the CCSD(T)(F12c)/cc-pVDZ-F12 level.
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At the DKH level of theory, the B3LYP hybrid functional in conjunction with the TZP-DKH basis set were used to calculate the atomic charges and valence orbital populations of the lanthanide and oxygen atoms, the bond lengths, and the equilibrium dissociation energies of lanthanide monoxides.
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Dissociation Energies sentence examples within High Dissociation Energies
Here, kerogens of differing heat treatments are subjected to extremely high dissociation energies by sample bombardment by 25 keV Bi3+ primary ions during analysis by time-of-flight secondary ion mass spectrometry (TOF-SIMS).
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However, these systems are not well suited for this purpose because of their relatively high dissociation energies.
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Dissociation Energies sentence examples within Computed Dissociation Energies
The computed values of EA(U2) and EA(U) and the difference between the computed dissociation energies of U2 and U2- are found to be internally consistent and consistent with experiment.
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Computed dissociation energies agree well with the experimental findings for the different doped clusters.
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Dissociation Energies sentence examples within Induced Dissociation Energies
Combining the collision-induced dissociation energies of the complexes and their HDX results, it was found that the more stable the complex, the harder it was for HDX.
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We cross-correlated the collision-induced dissociation energies of the complexes with the HDX results and found that the more stable the complex, the harder it is for it to undergo HDX.
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Dissociation Energies sentence examples within dissociation energies de
Dissociation Energies sentence examples within dissociation energies d0
The Dunham-type coefficients, the mean internuclear distance, the harmonic vibrational frequency ω, and the dissociation energies D0 and De of the B1Π state were determined.
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The stimulated-emission-pumping/resonant 2-photon ionization (SEP-R2PI) method was used to determine the intermolecular dissociation energies D0 of jet-cooled 1-naphthol(1NpOH)·S complexes, where S is a linear molecule (N2, CO, CO2, OCS, N2O, and ethyne) or symmetric-top molecule (2-butyne) that contains double or triple bonds.
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Dissociation Energies sentence examples within dissociation energies obtained
Bond dissociation energies obtained by quantum chemical calculations support the identified dissociation pathways.
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In the present work, we compare optimized geometries for the metal site and Zn(II) dissociation energies obtained with a QM/MM methodology employing different sizes for the QM sub-system.
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The calculations were based on the dissociation energies of N-H bonds in the corresponding molecules and their ΔfH∘.
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Specifically, we investigated adiabatic reduction energies, dissociation energies, and bonding properties of the low-lying electronic states of the complexes [Fe(SCH3)4]2-/1-/2+/3+ using multireference (CASSCF, MRCISD), and coupled cluster [CCSD(T)] methodologies.
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We hypothesize that chemical bonds in which inter-electron pair correlation is non-negligible cannot be adequately described by theories using MP2 correlation energies and indeed find large errors vs experiment for carbonyl-dissociation energies from double-hybrid density functionals.
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Analyses of molecular structures, orbitals, dissociation energies and electron density distributions reveal crucial influence of non-covalent interactions on the Ph3EB(C6F5)3 stability.
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Relativistic corrections included at the infinite-order two-component level have a non-negligible effect on the accuracy of computed excitation and dissociation energies with contributions up to 50 cm-1.
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This is in agreement with the evolution of the dissociation energies of these apatites, proofing the gain in interatomic cohesion with the double substitution (Ca2+; PO43−) ↔ (Ln3+; SiO44−; Ln: La or Nd).
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The obtained bond lengths of the clusters, atomic binding and dissociation energies, ionization potentials, and electron affinities are in satisfactory agreement with the available experiments.
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PECs also revealed an interesting relation between dissociation energies and the intermonomer charge-transfer interactions for some states.
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The dissociation energies were found to be 40.
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We characterised all of the systems, taking into account their structures, dissociation energies, bond lengths and formation enthalpies in solution, and explained their relative stabilities.
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Additionally, O2 and CO are difficult to dissociate on Ni-phosphorene at room temperature because their dissociation energies are greater than 1 eV in possible paths.
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Absorption spectra due to overtones and combination bands of C H and O H bond stretching were acquired in a wide spectral region (870–1040 nm) using a tunable Ti3+:sapphire laser, enabling determination of the anharmonicity constants (χ) and dissociation energies.
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In addition, the trend in dissociation energies for the most exothermic dissociated precursors follow the order LBM25 < LSM25 < LCM25.
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HOMO-LUMO energy band gaps, vibrational frequencies, and dissociation energies of Pt(CN)n complexes have been calculated to investigate their relative stability as well as reactivity.
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The performance of λ-DFVB(IS) was investigated on a broader range of molecular properties, including equilibrium bond lengths and dissociation energies, atomization energies, atomic excitation energies, and chemical reaction barriers.
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Dissociations in the gas phase of small molecules have been intensively
studied and dissociation energies of various gases are available in reference
works.
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The resulting SCAN-sdSIC, evaluated on SCAN-SIC total and localized orbital densities, leads to an acceptable description of many equilibrium properties including the dissociation energies of weak bonds.
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The error of AEs and dissociation energies (DEs) from all-electron FN-DMC calculations is larger than that with the PP when the SDJ trial wavefunction is employed, while errors of CC methods do not depend on whether the PP is used.
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The dissociation energies are estimated to be 3.
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At the same level of theory, bond lengths, dissociation energies, and harmonic vibrational frequencies of some diatoms are also reported.
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The difference in dissociation energies between Mn–O and Bi–O bonds traps the motion of oxygen ions and reduces the grain size of BiFe0.
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At the ZORA-CCSD(T) level of theory, ionization energies and mean dipole polarizabilities of some atoms as well as bond lengths, dissociation energies, and harmonic vibrational frequencies of a set of molecules are calculated.
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Spectroscopic properties such as equilibrium distances, vibrational constants, rotational constants, dissociation energies, and excitation energies are calculated for nine heteronuclear diatomic molecules (PH, NF, NH, NO, CS, AlF, ClF, BeO and CF) using an interactive pair model (PNOF7s), that has been generalized for spin multiplet states, and its second order perturbation variant, NOF-MP2, which was also generalized for multiplets.
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The energy above the transition temperature corresponded to the dissociation energies of alkali-oxygen or alkaline earth-oxygen single bonds.
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The dissociation energies that can be used to describe the solvation strength of Li+ are calculated on the basis of the energetics of the individual components and the Li solvate.
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The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng’.
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Bond lengths, dissociation energies, spectroscopic data and electron affinities were calculated via high‐level multireference and coupled‐cluster methodology using the aug–cc–pV5ZX(‐PP)M basis set.
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The dissociation energies of clusters with 2, 3 and 4 vacancies were also calculated to be 0.
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High-level theoretical results for structures, dissociation energies and vibrational frequencies of the ammonia complexes NH3–N2, NH3–CO, NH3–O2, NH3–NO, NH3–H2, NH3–F2, NH3–HF, NH3–Ne, NH3–Ar, NH3–CO2, NH3–N2O and NH3–NH3 are reported, and compared with results for corresponding complexes of H2O.
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We address the influence of the cavity mode on polariton ground state energies, equilibrium bond lengths, dissociation energies, activation energies for isomerization, and on vibro-polaritonic infrared spectra.
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The salient finding was that although the dissociation energies, D0, of the Me2O complexes were consistently higher than those of the analogous Me2S complexes, the red-shifts in phenolic O-H frequencies, Δν(O-H), showed the exactly opposite trend.
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Dissociation energies, ionization potential, and electron affinity were calculated, too.
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Relative stability, adiabatic ionization energy and dissociation energies of each cluster size were evaluated.
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The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo.
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The dissociation energies and equilibrium geometries of SiH+(X1Σ+) and H2(X1Σg +) agree well with the experimental results.
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The potential surfaces associated with C2D5(F)C: + HCl and C2D5(Cl)C: + HF reactions are of special interest because hydrogen-bonded adducts with HCl and HF with dissociation energies of 6.
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The basic ingredients of the model (cluster geometries, dissociation energies, harmonic frequencies) are obtained, for both the parent cluster and the fragments, by an ab initio calculation.
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In the external electric fields along the positive directions of the N → O and C–NO2 bond axes as well as the negative direction of the N–NO2 bond axis, the dissociation energies (BDEs) of the N–NO2 bond and h50 values are increased, leading to the decreased impact sensitivities.
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For the three low-lying bound states, we report a set of spectroscopic parameters including equilibrium distances, dissociation energies, vibrational and rotational constants.
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The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H2S)2 and H2O/H2S.
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Specifically, we present the structures, dissociation energies, and reaction barriers from DFT studies of the reactants and reaction intermediates involved in the two types of H-abstraction on >NO catalytic-sites for the rate-determining step.
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