Quantum Chemical B3LYP/cc-pvqz Computation of Ground-State Structures and Properties of Small Molecules with Atoms of Z ≤ 18 (Hydrogen to Argon) (IUPAC Technical Report)
Highlights from Pure and Applied Chemistry
Quantum Chemical B3LYP/cc-pvqz Computation of Ground-State Structures and Properties of Small Molecules with Atoms of Z ≤ 18 (Hydrogen to Argon) (IUPAC Technical Report)
by Rudolf Janoschek
Pure and Applied Chemistry Vol. 73, No. 9, pp. 1521-1553 (2001)
Since density functional theory achieved a remarkable breakthrough in computational chemistry, the important general question "How reliable are quantum chemical calculations for spectroscopic properties?" should be answered anew. In this project, the most successful density functionals, namely the Becke B3LYP functionals, and the correlationconsistent polarized valence quadruple zeta basis sets (cc-pvqz) are applied to small molecules. In particular, the complete set of experimentally known diatomic molecules formed by the atoms H to Ar (there are 214 systems) is uniformly calculated, and calculated spectroscopic properties are compared with experimental ones.
Computationally demanding molecules, such as open-shell systems, anions, or noble gas compounds, are included in this study. Investigated spectroscopic properties include spectroscopic ground state, equilibrium internuclear distance, harmonic vibrational wavenumber, anharmonicity, vibrational absolute absorption intensity, electric dipole moment, ionization energy, and dissociation energy. The same computational method has also been applied to the ground-state geometries of 56 polyatomic molecules up to the size of benzene. Special sections are dedicated to nuclear magnetic resonance chemical shifts and isotropic hyperfine coupling constants. Each set of systems for a chosen property is statistically analyzed, and the above important question “How reliable . . . ?” is mathematically answered by the mean absolute deviation between calculated and experimental data, as well as by the worst agreement. In addi-tion to presentation of numerous quantum chemically calculated spectroscopic properties, a corresponding updated list of references for experimentally determined properties is presented.
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Articles in the same Issue
- Masthead
- Contents
- Broadening Active Participation in IUPAC Activities
- If IUPAC is to be successful in representing worldwide chemistry, it needs to foster synergistic relationships with the global community of chemists.
- The Bureau International des Poids et Mesures: Establishing Standards in the Physical Sciences
- The kilogram is, today, the only base unit still defined in terms of a material artifact
- The Synthesis and Naming of Elements 110 and Beyond
- Reliable Solubility Data in the Age of Computerized Chemistry: Why, How, and When?
- Modeling, regardless of the discipline, has one common feature: Reliable data are an essential element.
- Breaking Away from the Old Three Ss
- Young Chemists Travel Far with Canadian National Committee Awards
- Chemical Nomenclature and Structure Representation
- Nomenclature of Inorganic Chemistry
- SCOPE/IUPAC International Symposium on Endocrine Active Substances
- Generic Source-Based Nomenclature for Polymers (IUPAC Recommendations 2001)
- Quantum Chemical B3LYP/cc-pvqz Computation of Ground-State Structures and Properties of Small Molecules with Atoms of Z ≤ 18 (Hydrogen to Argon) (IUPAC Technical Report)
- Standards in Isothermal Microcalorimetry (IUPAC Technical Report)
- Critical Evaluation of Stability Constants of Phosphonic Acids (IUPAC Technical Report)
- IUPAC Seeks Your Comments
- Quantities, Terminology, and Symbols in Photothermal and Related Spectroscopies
- The Naming of New Elements
- The Biogeochemistry of Iron in Seawater
- Polymerization Processes and Polymer Materials, Volumes I and II
- Characterization of Compounds in Solution: Theory and Practice
- CRC Handbook of Optical Resolutions via Diastereomeric Salt Formation
- Medicinal Chemistry
- Analytical Sciences
- CAS/IUPAC Conference on Chemical Identifiers and XML for Chemistry 1 July 2002, Columbus, Ohio, USA
- Central European Conference on “Chemistry Towards Biology” 8-12 September 2002, Portoroz, Slovenia
- The Ninth International Conference on Flow Analysis 10-14 February 2003, Geelong, Victoria, Australia
- Conference Announcements in Brief
- Calendar of IUPAC Sponsored Conferences
