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Molecular Physics, ISSN 0026-8976, 09/2013, Volume 111, Issue 16-17, pp. 2647 - 2652
Accurate bond dissociation energies (D 0 ) are determined for three isotopologues of the bifluoride ion (FHF − ). While the zero-point vibrational... 
bond dissociation energy | coupled cluster | bifluoride ion | zero-point energy | AUXILIARY BASIS-SETS | BORON | CORRELATED MOLECULAR CALCULATIONS | CYCLOTRON RESONANCE DETERMINATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ION | CORE-VALENCE | HYDROGEN | NEON | CONSISTENT BASIS-SETS | GAUSSIAN-BASIS SETS
Journal Article
Organic Letters, ISSN 1523-7060, 05/2007, Volume 9, Issue 10, pp. 1851 - 1854
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine... 
BOND-DISSOCIATION ENERGIES | THERMOCHEMICAL KINETICS | MODELS | APPROXIMATION | POLY-YNES | CHEMISTRY, ORGANIC | LONG-RANGE BEHAVIOR | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC STRUCTURE | MOLECULAR ORBITAL THEORY
Journal Article
Russian Journal of Physical Chemistry B, ISSN 1990-7931, 3/2019, Volume 13, Issue 2, pp. 225 - 230
We consider a quantitative framework that joins together a series of key energy parameters of chemical compounds: enthalpy of formation, atomization enthalpy,... 
bond dissociation energy | Chemistry | enthalpy of formation | Physical Chemistry | energy of chemical bonds | atomization enthalpy | enthalpy of formation of radicals | radical reorganization energy
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 1, pp. 82 - 88
In the present study, we use the ONIOM strategy of Morokuma and coworkers to examine the various CH bond dissociation energies (BDEs) of a small peptide... 
bond dissociation energy | peptides | conformation | ONIOM | PROTEIN RADICALS | POLARITY-REVERSAL | NDDO APPROXIMATIONS | CHEMISTRY, MULTIDISCIPLINARY | DENSITY FUNCTIONALS | HYDROGEN-ATOM-ABSTRACTION | SITE-SPECIFICITY | AMINO-ACID-RESIDUES | GEOMETRY OPTIMIZATION | BETA-HAIRPIN PEPTIDE | C-H | Peptides | Analysis | Investigations
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 01/2016, Volume 29, Issue 1, pp. 6 - 13
Journal Article
Tetrahedron, ISSN 0040-4020, 12/2016, Volume 72, Issue 48, pp. 7749 - 7756
Many free radical reactions are used currently for syntheses not easily accomplished by other methods. Hence, there is an increasing need for information about... 
Inherent radical stabilities | Bond dissociation energies | Radical electronegativities | Enthalpies of formation | ORGANIC-MOLECULES | THERMOCHEMISTRY | METHYL | CHEMISTRY, ORGANIC | DISUBSTITUTED ACETYLENES | THERMODYNAMICS | ABSTRACTION REACTIONS | HEATS | DENSITY-FUNCTIONAL THEORY | SPECTRA | DERIVATIVES | Thermodynamics | Usage
Journal Article
Organic Letters, ISSN 1523-7060, 08/2006, Volume 8, Issue 17, pp. 3631 - 3634
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger molecules. These errors,... 
DENSITY | ADIABATIC CONNECTION | BOND-DISSOCIATION ENERGIES | THERMOCHEMISTRY | AB-INITIO | ORGANIC-COMPOUNDS | CHEMISTRY, ORGANIC | MOLECULAR-ORBITAL THEORY | GAUSSIAN-3 | VAN-DER-WAALS | ELECTRONIC-STRUCTURE
Journal Article
Rapid Communications in Mass Spectrometry, ISSN 0951-4198, 09/2012, Volume 26, Issue 17, pp. 2093 - 2098
RATIONALE Low‐energy secondary electrons are formed when energetic particles interact with matter. High‐energy electrons or ions are used to form metallic... 
BEAM | TRANSITION-METAL CARBONYLS | APPEARANCE ENERGIES | CHEMISTRY, ANALYTICAL | ATTACHMENT | BOND-DISSOCIATION ENERGIES | CHEMICAL-VAPOR-DEPOSITION | SPECTROSCOPY | BIOCHEMICAL RESEARCH METHODS | ION | FABRICATION | IONIZATION
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 08/2016, Volume 120, Issue 30, pp. 5959 - 5968
A global analytical representation of the potential energy hypersurface of the lowest adiabatic electronic state of the FHF- anion is derived from ab initio... 
BOND-DISSOCIATION ENERGIES | INFRARED-ABSORPTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | REFLECTION SPECTRA | CHEMISTRY, PHYSICAL | ION | HYDROGEN BIFLUORIDE ANION | AMPLITUDE NUCLEAR MOTION | DIODE-LASER SPECTROSCOPY | POTASSIUM BIFLUORIDE | VIBRATIONAL DYNAMICS | Chemical Sciences
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 44, pp. 28249 - 28256
The mechanism of N-oxyl radical catalyzed oxidation is a long-standing scientific problem. In this work, radical or ionic mechanisms in electrocatalytic... 
SYSTEM | MILD | SELECTIVE OXIDATION | ENZYME LACCASE | ACID | CHEMOSELECTIVE AEROBIC OXIDATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ALDEHYDES | TEMPO | CATALYTIC EFFICIENCY | MOLECULAR-OXYGEN
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 05/2018, Volume 699, pp. 139 - 145
Journal Article