The effect of stoichiometry on ab initio-based thermochemistry predictions |
| |
| Institution: | 1. Programa de Pós-Graduação em Ciências Farmacêuticas, Faculdade de Farmácia, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, Brazil;2. Departamento de Química Orgânica and Programa de Pós-Graduação em Química, Instituto de Química, Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS, Brazil;1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;2. Department of Engineering Mechanics and Soft Matter Research Center, Zhejiang University, Hangzhou 310027, China;3. Department of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong, Hong Kong SAR, China;4. Computational Biology Center, IBM Thomas J. Watson Research Center, 1101 Kitchawan Road, Yorktown Heights, NY 10598, USA;1. Department of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, Finland;2. Nanoscience Center, Department of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, Finland;1. Institute of Analytical Chemistry for Life Science, Nantong University, Nantong 226019, China;2. School of Public Health, Nantong University, Nantong 226019, China;3. Affiliated Hospital, Nantong University, Nantong 226021, China;1. Chemistry Department, Universidad Nacional de Colombia, Av. Cra. 30 #45-03, Bogotá, Colombia;2. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555, Japan;3. Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555, Japan;4. CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan |
| |
| Abstract: | The effect of various reaction schemes used to convert total reaction enthalpies obtained via ab initio methods into enthalpies of formation has been studied employing a new optimization technique. The reaction schemes, conventional, isostoichiometric, and isodesmic have been defined and generated for 47 species for which highly accurate experimental enthalpies of formation in addition to total reaction enthalpies at 298 K at G2 and G3 levels of theory are known. The main finding is that the effect of reaction schemes in ab initio-based thermochemistry predictions is small, especially, for enthalpy predictions involving high-level ab initio methods. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
