✦ LIBER ✦

A comparison of semiempirical and ab initio calculations on diazoazoles and azolylidenes

✍ Scribed by C.I. Williams; M.A. Whitehead; Bertrand J. Jean-Claude

Book ID: 114142039
Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 950 KB
Volume: 389
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(96)04693-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Rotational barriers: Comparison of semie

Rotational barriers: Comparison of semiempirical and Ab initio quantum mechanical calculations

✍ Jose R. De La Vega; Yeong Fang; Edward F. Hayes 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB

Comparison of semiempirical and ab initi

Comparison of semiempirical and ab initio transition states

✍ Schroeder, Stefan; Thiel, Walter 📂 Article 📅 1985 🏛 American Chemical Society 🌐 English ⚖ 958 KB

Hydrogen bonds: a comparison of semiempi

Hydrogen bonds: a comparison of semiempirical and ab initio treatments

✍ J.J. Dannenberg 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 585 KB

Polymers and oligomers of carbon dioxide

Polymers and oligomers of carbon dioxide: ab initio and semiempirical calculations

✍ Errol Lewars 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 982 KB

Ab initio and semiempirical calculations

Ab initio and semiempirical calculations on the interaction of tetramethylammonium with a water molecule

✍ J. Koller; D. Hadzi 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 795 KB

Comparison of ab initio, semiempirical,

Comparison of ab initio, semiempirical, and molecular mechanics calculations for the conformational analysis of ring systems

✍ David M. Ferguson; Ian R. Gould; William A. Glauser; Stefan Schroeder; Peter A. 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 821 KB

The potential energy surfaces of four cyclic alkanes have been examined using molecular mechanics, semiempirical, and ab initio methods to determine if they produce mutually consistent results and investigate the source of any errors between the methods. The C5 -CR cyclic alkanes were chosen since t