✦ LIBER ✦

Propionaldehyde: ab initio and semi-empirical calculations

✍ Scribed by Norman L. Allinger; Sister Mary James Hickey

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 321 KB
Volume: 17
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(73)85166-x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Semi-empirical and ab initio calculation

Semi-empirical and ab initio calculations on cyclopentene ring puckering

✍ Giancarlo De Alti; Piero Decleva 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 409 KB

Ab initio, semi-empirical, and classical

Ab initio, semi-empirical, and classical calculations of simple hydrated ions

✍ K.G. Breitschwerdt; H. Kistenmacher 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 447 KB

## Recehd 15 Noxmber 1971 The energies of hydrated Iif, Na\*+, F-, 2nd Cl-ions ha.\= been calculated for coordination numbers up to 8. The resuits ofnb initio, ~c~li~rnpiljuf MO, and ciassinl methods are compared. The most probable, coordin3tioo numbers arid the corresponding orientation of the -x

Position of protonation of the cresols:

Position of protonation of the cresols: Semi-empirical and ab initio calculations

✍ Maurice M. Bursey; Raymond S. Greenberg; Lee G. Pedersen 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 405 KB

## STO-3C and INDO ulculations on the isomeric cresols and the protouted cresols indicated that protonation occurs most ieadily para to the hydroxy substitucnt, as is observed commonly in experimental work.

Comparison of Semi-Empirical and Ab Init

Comparison of Semi-Empirical and Ab Initio Calculations of the Mixing Properties of MO–M′O Solid Solutions

✍ Vadim S. Urusov 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 165 KB

Theoretical determination of structural

Theoretical determination of structural parameters for s-triazine and some derivatives. Comparison between ab initio and semi-empirical calculations

✍ S. Creuzet; J. Langlet 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 420 KB

The structures of r-triazine and some derivatives have been determined by ab initio computations with the 6-3 1 G and Dunning basis sets augmented by polarization functions. The effect of addition of the polarization functions as well as correlation effects, using a Meller-Plesset procedure, is anal

Planarity of conjugated cyclic systems a

Planarity of conjugated cyclic systems and prediction of rotational constants: ab initio and semi-empirical calculations of some cross-conjugated compounds

✍ Wolfgang Hutter; Hans-Karl Bodenseh; Marwan Dakkouri 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 567 KB