How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
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- Type
- article
- Published
- 1996-12-22
- Cited by
- 1,841
- References
- 25
- Access
- Open access
- OpenAlex
- https://openalex.org/W1966235871
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:18807967
Keywords
Counterpoise, Basis set, Basis (linear algebra), Chemistry, Superposition principle
References
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- Ab initio study of the structure, cooperativity, and vibrational properties of the H2O: (HF)2 hydrogen bonded complex
- On the basis set superposition error in potential surface investigations. I. Hydrogen‐bonded complexes with standard basis set functions
- Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanide
- New Developments in Molecular Orbital Theory
- Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
- Monomer geometry relaxation and the basis set superposition error
- Geometry optimization by direct inversion in the iterative subspace
- Note on an Approximation Treatment for Many-Electron Systems
- Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures
- Molecular orbital studies of C-H...O H-bonded complexes
- Water–hydrocarbon interactions: Rotational spectroscopy and structure of the water–acetylene complex
- Wide amplitude motion in the water–carbon dioxide and water–acetylene complexes
- Non-empirical molecular orbital calculations on the protonation of carbon monoxide
- The gas phase infrared spectrum of ν1 and ν1−ν4 HCN‐‐‐HF
- Spectroscopic investigations of hydrogen bonding interactions in the gas phase. IV. The heterodimer H20 • • • HF: the observation and analysis of its microwave rotational spectrum and the determination of its molecular geometry and electric dipole moment
- Hydrogen bonding in the vapour phase between water and hydrogen fluoride: the infrared spectrum of the 1:1 complex
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- The Functions and Importance of CH···O Bonds in SET Domain Methyltransferases.
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- Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed Systems
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- Proton transfer, electron binding and electronegativity in ammonium-containing systems
- A molecular dynamics study of the evolution from the formation of the C_6F_6C6F6–(H_2O)_nH2O)n small aggregates to the C_6F_6C6F6 solvation
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