Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations: 2. High Accuracy Enthalpies of Formation of Alcohols and Ethers
- 8 February 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 105 (10) , 2073-2084
- https://doi.org/10.1021/jp004000x
Abstract
No abstract availableKeywords
This publication has 35 references indexed in Scilit:
- A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set LimitThe Journal of Physical Chemistry A, 1999
- Molecular Dynamics Studies of a Dipole in Liquid DioxanesThe Journal of Physical Chemistry B, 1999
- Theoretical Thermochemistry of the 1-Buten-3-yn-1-yl Radical and Its Chloro DerivativesThe Journal of Physical Chemistry A, 1999
- G2 and G3 Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Bi-, Tri-, and Tetracyclic C7 Hydrocarbons: The Norbornadiene CycleThe Journal of Physical Chemistry A, 1999
- Thermochemical Values of Oxygen-Containing Compounds from ab Initio Calculations. 1. Enthalpies of Formation of Ethers and AlcoholsThe Journal of Physical Chemistry A, 1999
- Heats of Formation of Simple Perfluorinated Carbon CompoundsThe Journal of Physical Chemistry A, 1999
- G2(MP2) and G2(MP2,SVP) Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of C5 Hydrocarbons. 2. Substituted Cyclobutenes, Vinylcyclopropene, Spiropentane, and MethyltetrahedraneThe Journal of Physical Chemistry A, 1998
- Heats of Formation from G2, G2(MP2), and G2(MP2,SVP) Total EnergiesThe Journal of Physical Chemistry, 1996
- Gaussian-2 theory for molecular energies of first- and second-row compoundsThe Journal of Chemical Physics, 1991
- Atom equivalents for relating ab initio energies to enthalpies of formationJournal of Computational Chemistry, 1985