The dataset of covalent bond lengths resulting from the first-principle calculations
Explore this paper's citation graph
- Type
- article
- Published
- 2019-09-01
- Cited by
- 8
- References
- 96
- OpenAlex
- https://openalex.org/W2954380190
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:198339997
Keywords
Covalent bond, Bond length, Chemistry, Sextuple bond, Delocalized electron
References
- InChI, the IUPAC International Chemical Identifier
- The Failure of Reduction and How to Resist Disunity of the Sciences in the Context of Chemical Education
- The nature of NO-bonding in N-oxide group.
- Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field.
- Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory.
- A priori calculation of molecular properties to chemical accuracy
- The structure of heme proteins Compounds I and II: some misconceptions.
- Natural hybrid orbitals
- Noncovalent interactions in biochemistry
- Chemical Bonding in Hypervalent Molecules Revised. Application of the Atoms in Molecules Theory to Y3 X and Y3 XZ (Y = H or CH3; X = N, P or As; Z = O or S) Compounds
- Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.
- Ab initio conformational analysis of nucleic acid components: Intrinsic energetic contributions to nucleic acid structure and dynamics
- Trimethylamine N-oxide, structure and bonding investigated by gas electron diffraction and ab initio MO calculations
- Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
- Correlated dipole polarizabilities and dipole moments of the halides HX and CH3X (X=F, Cl and Br)
- Effects of Anharmonicity of Molecular Vibrations on the Diffraction of Electrons. II. Interpretation of Experimental Structural Parameters
- On the thermal expansion of molecules
- Natural bond orbital methods
- The dipole moment of the C—H bond
- The molecular orbital theory of chemical valency. IV. The significance of equivalent orbitals
Cited by
- The covalent radii derived from the first-principle data
- Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase
- The machine-learned radii of atoms
- C2H5NO Isomers: From Acetamide to 1,2-Oxazetidine and Beyond
- Multidimensional virtual screening approaches combined with drug repurposing to identify potential covalent inhibitors of SARS-CoV-2 3CL protease
- Spectroscopic Identification of Carbamate Formation and Synergistic Binding in Amide–CO2® Complexes
- Machine learning the quantum topology of chemical bonds.
- C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond
- Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase
- Enhancing Molecular Property Predictions by Learning from Bond Modelling and Interactions
- C2H5NO Isomers: from Acetamide to1,2-Oxazetidine and Beyond
- Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase
Related papers
- Hydrogen Bond versus Anti-Hydrogen Bond: A Comparative Analysis Based on the Electron Density Topology
- Use of a novel relationship between bond length and bond order to calculate accurate bond orders for carbon–carbon bonds
- Calculation of carbon-carbon bond deformation curves for fluorinated ethylenes and the corresponding carbocations
- Molecular Orbital Theory Studies on Bond Energy I. Theoretic Equation
- THE SULPHUR–OXYGEN BOND IN SULPHURYL AND THIONYL COMPOUNDS: CORRELATION OF STRETCHING FREQUENCIES AND FORCE CONSTANTS WITH BOND LENGTHS, BOND ANGLES, AND BOND ORDERS
- Covalent nature of the hydrogen bond
- Atoms-in-molecules and electron localization function study of the phosphoryl bond
- The Effect of Delocalization π Bond on the Stability of Chemical Bond