✦ LIBER ✦

Enthalpies of formation from B3LYP calculations

✍ Scribed by Paul Winget; Timothy Clark

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 95 KB
Volume: 25
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.10398

No coin nor oath required. For personal study only.

✦ Synopsis

We have calculated the geometries, energies, and normal vibrations of 845 compounds containing the elements H, C, N, O, F, Al, Si, P, S, and Cl using hybrid density functional theory in order to investigate the accuracy of atom-additive schemes for predicting enthalpies of formation at 298 K. The results give a more realistic estimate of the accuracy of density functional calculations than some overoptimistic earlier correlations. We have also calculated atom-additive schemes for the zero-point energies and enthalpic corrections to the energies. Remarkably, it is not important to include the vibrational or rotational contributions, which can be estimated well within a purely Born-Oppenheimer regression model.

📜 SIMILAR VOLUMES

B3LYP calculations on bishomoaromaticity

B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*

✍ David A. Hrovat; Richard Vaughan Williams; Alan C. Goren; Weston Thatcher Borden 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 199 KB

## Abstract B3LYP/6‐31G\* calculations on the degenerate rearrangements of substituted semibullvalenes spuriously predict the relative enthalpies of the bishomoaromatic TSs to be lower than the experimental values. However, the calculations do make the useful and experimentally testable prediction

B3LYP Calculation of Deuterium Quadrupol

B3LYP Calculation of Deuterium Quadrupole Coupling Constants in Molecules

✍ William C. Bailey 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 107 KB

The B3LYP/6-31G(df,3p) model for the calculation of deuterium nuclear quadrupole coupling constants (nqcc's) is shown to yield results as accurate as calculations previously performed at the MP4 level of theory. For 25 molecules, ranging from HD and DF to pyridine and fluorobenzene, the rms differen

Circular dichroism of some high-symmetry

Circular dichroism of some high-symmetry chiral molecules: B3LYP and SAOP calculations

✍ Carl Trindle; Zikri Altun 📂 Article 📅 2008 🏛 Springer 🌐 English ⚖ 782 KB

Hydrocarbon enthalpies of formation and

Hydrocarbon enthalpies of formation and ab initio calculations

✍ William C. Herndon 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 313 KB

Design of Strong, Neutral Organic Supera

Design of Strong, Neutral Organic Superacids: DFT-B3LYP Calculations on Some Isobenzofulvene Derivatives

✍ Zvonimir B. Maksić; Robert Vianello 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 233 KB

## Abstract Isobenzofulvenes heavily substituted by cyano groups provide very good candidates for neutral organic superacids of unprecedented strength. The latter can be additionally enhanced by the anionic corona effect realized by interaction between the propyl−BX~2~ chain, where X = F, Cl and Br

Complete basis set B3LYP NMR calculation

Complete basis set B3LYP NMR calculations of CDCl3 solvent's water fine spectral details

✍ Teobald Kupka 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 290 KB

## Abstract The assignment of singlet at 1.55 ppm and the 1:1:1 triplet at 1.519 ppm to H~2~O and HOD in the 400 MHz ^1^H NMR spectrum of CDCl~3~ solvent were supported by complete basis set (CBS) GIAO‐B3LYP calculated chemical shift and the CBS B3LYP estimated ^2^__J__(D,H) spin–spin coupling cons