Gaussian-2 theory for molecular energies of first- and second-row compounds
Explore this paper's citation graph
- Type
- article
- Published
- 1991-06-01
- Cited by
- 2,431
- References
- 22
- Access
- Open access
- OpenAlex
- https://openalex.org/W2012982996
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:59456240
Keywords
Hypervalent molecule, Affinities, Chemistry, Density functional theory, Basis set
References
- A photoionization study of the vinyl radical
- A theoretical study of the dissociation energy of BH using quadratic configuration interaction
- Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone
- Ab initio study of the alkali and alkaline‐earth monohydroxides
- Photoion‐pair formation and photoelectron‐induced dissociative attachment in C2H2: D0(HCC–H)
- A new determination of the dissociation energy of acetylene
- Gaussian‐1 theory of molecular energies for second‐row compounds
- Gaussian‐1 theory: A general procedure for prediction of molecular energies
- Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation
- On the dissociation energy of NF(X 3Σ
- Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)
- The ethyl radical: Photoionization and theoretical studies
- Theoretical study of B2H+5, B2H+6, and B2H6
- The dissociation energy of MgO
- A theoretical study of the energy of hypofluorous acid, HOF
- Ab Initio Bond Strengths in Ethylene and Acetylene
- Bond Strengths of Ethylene and Acetylene
- On the CH bond dissociation energy of acetylene
- Theoretical study of the CH bond dissociation energy of acetylene
- Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules
Cited by
- Mechanisms of metalloenzymes studied by quantum chemical methods
- Relative energy computations with approximate density functional theory--a caveat!
- Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.
- Dissociative photoionization of isoprene: experiments and calculations.
- Performance of density functional theory for 3d transition metal-containing complexes: utilization of the correlation consistent basis sets.
- Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties.
- Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies.
- Aluminum Monocation Basicity and Affinity Scales
- Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450
- Rationalising the vibrational spectra of biomolecules using atomistic simulations.
- Proton-donor properties of HCCl3, HSiCl3, and HGeCl3 molecules: a quantum-chemical study
- Density Functional Theory Calculations of Molecular Hyperpolarizabilities
- Composés polyazotés dérivés d’hydrazines : synthèse, caractérisation et modélisation quantique des performances énergétiques
- A Temperature-Dependent Study of the Ozonolysis of Propene
- Computational Chemistry Toolkit for Energetic Materials Design
- Nitrene Adducts with Oxygen in the Photooxidation Reactions of Organic Azides
- Photodissociation dynamics of atmospherically relevant alkyl ketones and methyl nitrite by velocity map imaging
- Amino, Ammonio and Aminioethenes: A Theoretical Study of their Structure and Energetics
- Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell molecules.
- Predicting physical properties of peroxynitrite by quantum mechanics.
Related papers
- Electron affinities of At and its homologous elements Cl, Br, and I
- Theoretical Study of Ionization Potential and Electron Affinity of Formyhalide
- Ionization potentials and electron affinities of carbo- and heterocyclicπ-conjugated molecules
- Electron affinities, shake‐up affinities, and ionization energies of S4 isomers
- Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters
- Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies.
- The ionization potential and electron affinity of PF and PF2
- Electron affinities of the XYH3 systems (X, Y=C, Si)
- Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
- Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures