✦ LIBER ✦

An ab Initio Theory and Density Functional Theory (DFT) Study of Conformers of Tetrahydro- 2H -pyran

✍ Scribed by Freeman, Fillmore; Kasner, Marc L.; Hehre, Warren J.

Book ID: 121316723
Publisher: American Chemical Society
Year: 2001
Tongue: English
Weight: 80 KB
Volume: 105
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp012342c

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An ab initio molecular orbital theory an

An ab initio molecular orbital theory and density functional theory study of the conformational free energies of methyltetrahydro-2H-thiopyrans

✍ F Freeman; W.J Hehre 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 208 KB

An ab initio and Density Functional Theo

An ab initio and Density Functional Theory Study of Radical-Clock Reactions

✍ Jäger, Christof M.; Hennemann, Matthias; Mieszała, Andrzej; Clark, Timothy 📂 Article 📅 2008 🏛 American Chemical Society 🌐 English ⚖ 603 KB

Ab initio and density functional theory

Ab initio and density functional theory study of the diazene isomerization

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co

An ab initio molecular orbital theory st

An ab initio molecular orbital theory study of the conformational free energies of 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-pyran

✍ F. Freeman; M.L. Kasner; W.J. Hehre 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 118 KB

Effect of microsolvation on zwitterionic

Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study

✍ Prabhat K. Sahu; Shyi-Long Lee 📂 Article 📅 2008 🏛 Springer-Verlag 🌐 English ⚖ 185 KB

Density functional theory and ab initio

Density functional theory and ab initio study of CH3NC and HNC isomerization

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 423 KB