✦ LIBER ✦

Multireference CCI calculations on the bond distance and dissociation energies of methane

✍ Scribed by Per E.M. Siegbahn

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 615 KB
Volume: 119
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)85380-x

No coin nor oath required. For personal study only.

✦ Synopsis

Large CAS SCF and multireference CCI calculations have been performed on CH 4 to determine the bond distance, the C-H bond dissociation energy and the atomization energy. The best calculated dissocmtion energies are in excellent agreement with experiments with relative errors of 2% and less, but the discrepancy between theory and experiment for r~ in methane remains. The same problem is found for r~ in CH 3.

📜 SIMILAR VOLUMES

Perturbation calculations on the variati

Perturbation calculations on the variation of hydrogenbond energies with intermolecular distance

✍ Jeanne G.C.M. Van Duijneveldt-van de Rijdt; Frans B. Van Duijneveldt 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 353 KB

## In previous perturbation calculations on the hydrogen bond [6) the short-range repulsion was serious-Iy underestimated. It is shown that this can be remedied by choosing a more realistic mode1 system and using exact 3-centre integrals.

Substituent Effects on the Bond-Dissocia

Substituent Effects on the Bond-Dissociation Energies of Cationic Arene−Transition-Metal Complexes

✍ Katrin Schroeter; Ralf Wesendrup; Helmut Schwarz 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 508 KB

The bond-dissociation energies (BDEs) of more than twenty areneϪM + complexes (M = Cr, Fe, Co) have been studied by mass spectrometry, using the kinetic method. With minor exceptions, the same relative order of BDEs is found for the three metals and the series of substituted arenes: electrondonating

Bond dissociation energies of the 1-and-

Bond dissociation energies of the 1-and-2-isomers of pentaborane derivatives by electron impact and by extended hückel calculations

✍ C.B. Murphy Jr.; R. Enrione 📂 Article 📅 1971 🏛 Elsevier Science ⚖ 685 KB

Calculation of bond distances and cohesi

Calculation of bond distances and cohesive energies for gaseous halides using the modified electron gas ionic model

✍ J.A. Tossell 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 379 KB

The modified electron gas ionic model predicts bond distances in a series of 16 gaseous metal halides without occupied d orbitals with an average error of 5 picometer (pm), but for d n compounds calculated distances exceed experimental by 30 pm. Errors in calculated cohesive energies correlate stron

Substituent Effect on the C–NO2 and N–NO

Substituent Effect on the C–NO2 and N–NO2 Bond Dissociation Energies of Nitroaromatic Molecules

✍ Ming FANG; Ming; Zhe LI; Yao FU 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 91 KB 👁 1 views

## Abstract Six density function theory methods (B3LYP, B3P86, MPWB1K1, MPWPW91, PBEPBE, TPSS1KCIS3) were used to calculate bond dissociation enthalpies of nitro compounds, where the B3P86 method was found to give the most accurate predictions. Using the B3P86 method __meta__‐ and __para__‐substitu

Comparison between 6-31 + bond functions

Comparison between 6-31 + bond functions and 6-31 G* basis sets in UMP calculations of dissociation energies of the first row element compounds. I

✍ P. Mach; O. Kysel 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 354 KB

A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G\* basis set. Th