Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets

Journal of Molecular Structure: THEOCHEM

Volumn 307, Issue C, 1994, Pages 27-34

  Del Bene, Janet E ^a   Shavitt, Isaiah ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0011694415     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(94)80114-2     Document Type: Article

References (29)

1. Hydrogen bonding: Methodology and applications to complexes of HF and HCl with HCN and CH3CN
2. Proton affinities of ammonia, water, and hydrogen fluoride and their anions: a quest for the basis-set limit using the Dunning augmented correlation-consistent basis sets
3. Comparison of theoretical methods for the determination of the protonation and deprotonation energies of ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, hydrogen chloride and hydrogen cyanide
4. Theoretical models incorporating electron correlation
5. Approximate fourth-order perturbation theory of the electron correlation energy
6. Many-body perturbation theory applied to electron pair correlation energies. I. Closed-shell first-row diatomic hydrides
7. Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem
8. Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations
9. Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
10. Basis set and correlation effects on computed hydrogen bond energies of the dimers (AHn)2: AHn=NH3, OH2, and FH
11. Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes AHn � AHn + 1+1: AHn = NH3, OH2, and FH
12. Basis set and correlation effects on computed negative ion hydrogen bond energies of the complexes AHn � AHn?1?1: AHn ? NH3, OH2, and FH
13. Stability, association, and dissociation in the cluster ions H3S+.+-..nH2S, H3O+.+-..nH2O, and H3S+.H2O
14. Determination of dissociation energies and thermal functions of hydrogen-bond formation using high resolution FTIR spectroscopy
15. Gas Phase Solvation of the Ammonium Ion by NH3and H2O and Stabilities of Mixed Clusters NH4+(NH3)n(H2O)w
16. Multicomponent cluster ions. 2. Comparative stabilities of cationic and anionic hydrogen-bonded networks. Mixed clusters of water-methanol
17. Anab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of NH3 with the hydrides AHn (A = N, O, F, P, S, and Cl)