✦ LIBER ✦

Comparative Study of Nonlocal Density Functional Theory and ab Initio Methods: The Potential Energy Surface of sym -Triazine Reactions

✍ Scribed by Pai, Sharmila V.; Chabalowski, Cary F.; Rice, Betsy M.

Book ID: 121332308
Publisher: American Chemical Society
Year: 1996
Tongue: English
Weight: 902 KB
Volume: 100
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp960678u

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

ChemInform Abstract: Comparative Study o

ChemInform Abstract: Comparative Study of Nonlocal Density Functional Theory and ab initio Methods: The Potential Energy Surface of sym-Triazine Reactions.

✍ S. V. PAI; C. F. CHABALOWSKI; B. M. RICE 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 26 KB

Ab initio and density functional theory

Ab initio and density functional theory studies of the potential energy surface of the LiNC → LiCN isomerization

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 679 KB

The computation of the potential energy

The computation of the potential energy surface for H2 + OH → H2O + H using ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th

Exploring the potential energy surface f

Exploring the potential energy surface for the H2 + H → H + H2 reaction with ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 456 KB

Study of trichloromethyl radical proton

Study of trichloromethyl radical proton abstraction reaction with ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 506 KB

The potential energy surface for the oxy

The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio methods?

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 812 KB