✦ LIBER ✦

Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition States

✍ Scribed by Kobko, Nadya; Dannenberg, J. J.

Book ID: 120974666
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 73 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp001970b

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Effect of secondary basis-set superposit

Effect of secondary basis-set superposition error upon calculated vibrational intensities

✍ M.M. Szczesniak; Steve Scheiner 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 635 KB

The calculated dipole moment and pohuizability of a molecule are affected by the position of the ghost orbit& of its partner subunit within a molecular complex. The IR and Rsmsn intensities, evaluated in terms of the derivatives of these properties with respect to sn intermolecular motion, are hence

Ab initio molecular orbital calculation

Ab initio molecular orbital calculation of the hydrogen peroxide dimer: study of basis set superposition error

✍ Dobado, J. A.; Molina, Jose Molina 📂 Article 📅 1993 🏛 American Chemical Society 🌐 English ⚖ 648 KB

Bond functions, basis set superposition

Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials

✍ Tao, Fu-Ming 📂 Article 📅 2001 🏛 Taylor and Francis Group 🌐 English ⚖ 456 KB

Ab initio calculations on the effect of

Ab initio calculations on the effect of different basis sets and electron correlation on the transition state for the reactions HNC ⇌ HCN and BCN ⇌ BNC

✍ Christopher Glidewell; Colin Thomson 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 912 KB

The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3

Effects of hydrated Mg++ interacting wit

Effects of hydrated Mg++ interacting with the guanine site in cytosine–guanine nucleic acid–base pair: an ab initio Hartree–Fock study in the absence of basis set superposition error

✍ A. Famulari; F. Moroni; M. Sironi; E. Gianinetti; M. Raimondi 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 344 KB