A comparative study different types of building hybrid method DFT, such as B3LYP and M06, to find energetically favorable structures of molecules associates cyanobiphenyl CB5. The initial geometry of the complexes previously obtained using the semi-empirical quantum chemical method AM1. Calculations were made with the 6-31G using software packages HyperChem, Gaussian03 and Gaussian09 on High Performance Computing Complex on the Faculty of Applied Mathematics and Control Processes.
Original languageRussian
Title of host publicationПроцессы управления и устойчивость
Subtitle of host publicationТруды 44-й международной конференции аспирантов и студентов
EditorsН. В. Смирнов, Т.Е. Смирнова
Place of PublicationСПб
PublisherИздательство Санкт-Петербургского университета
Pages135-141
ISBN (Print)9785288054358
StatePublished - 2013
EventThe 44th International Conference "Control Processes and Stability" - Санкт-Петербург, Russian Federation
Duration: 1 Apr 2013 → 4 Apr 2013
Conference number: 44
http://old.apmath.spbu.ru/ru/research/conference/pm/archive/2013.html

Conference

ConferenceThe 44th International Conference "Control Processes and Stability"
Abbreviated titleCPS-2013
Country/TerritoryRussian Federation
CityСанкт-Петербург
Period1/04/13 → 4/04/13
Internet address

ID: 4642153