𝔖 Bobbio Scriptorium

✦ LIBER ✦

Complete basis set, the MP2 ab initio, and hybrid density functional theory evaluation of ionization potential and electron affinity for PH, PH2, PHF, PF, and PF2

✍ Scribed by B.S Jursic

Book ID: 114143870
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 103 KB
Volume: 507
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00327-9

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional theory and complete b

Density functional theory and complete basis set ab initio evaluation of proton affinity for some selected chemical systems

✍ B.S Jursic 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 89 KB

Gaussian, complete basis set, and densit

Gaussian, complete basis set, and density functional theory methods evaluation of the electron affinity for BO, B, and O

✍ B.S Jursic 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 62 KB

Exploring the ground-state singlet poten

Exploring the ground-state singlet potential energy surface for the H2CCH2→H2CC+H2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods

✍ B.S. Jursic 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 127 KB

Computational studies of bond dissociati

Computational studies of bond dissociation energies, ionization potentials, and heat of formation for NH and NH+. Are hybrid density functional theory methods as accurate as quadratic complete basis set and Gaussian-2 ab initio methods?

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 Springer 🌐 English ⚖ 122 KB

Complete basis set ab initio computation

Complete basis set ab initio computational study of ionization potential, electron affinity and the C-F bond dissociation energy for perfluorinated methane derivatives

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 Springer 🌐 English ⚖ 152 KB

Complete basis set, G1, G2, G2MP2, and d

Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene–vinylidene rearrangement

✍ B.S. Jursic 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 126 KB