Benchmark study for 2-butene parallel interactions
2016
Аутори
Zarić, MilanaBugarski, Branko
Pavelkić, Vesna
Pantović Pavlović, Marijana
Stevanović, Jasmina
Pavlović, Miroslav
Kijevčanin, Mirjana
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The interactions in model systems of unsaturated molecules with cis- and trans-double bonds were studied usingquantum chemical calculations. We present benchmark study of cis- and trans-2- butene dimer model systems with various methods and different basis sets. Root Mean Square Deviation (RMSD) values are represented and results showed that the best agreement with CCSD(T)/CBS values has B3LYP-D3 method with cc-pVTZ basis set, with the lowest RMSD value of 0.032.
Кључне речи:
2-butene / cis / trans / Root Mean Square DeviationИзвор:
Proceedings - Physical Chemistry 2016 - 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, Belgrade, 2016, 1, 75-78Издавач:
- Belgrade, Serbia : Society of Physical Chemists of Serbia
Финансирање / пројекти:
- Нови индустријски и еколошки аспекти примене хемијске термодинамике на унапређење хемијских процеса са вишефазним и вишекомпонентним системима (RS-MESTD-Basic Research (BR or ON)-172063)
- Развој нових инкапсулационих и ензимских технологија за производњу биокатализатора и биолошки активних компонената хране у циљу повећања њене конкурентности, квалитета и безбедности (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-46010)
Институција/група
IHTMTY - CONF AU - Zarić, Milana AU - Bugarski, Branko AU - Pavelkić, Vesna AU - Pantović Pavlović, Marijana AU - Stevanović, Jasmina AU - Pavlović, Miroslav AU - Kijevčanin, Mirjana PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6600 AB - The interactions in model systems of unsaturated molecules with cis- and trans-double bonds were studied usingquantum chemical calculations. We present benchmark study of cis- and trans-2- butene dimer model systems with various methods and different basis sets. Root Mean Square Deviation (RMSD) values are represented and results showed that the best agreement with CCSD(T)/CBS values has B3LYP-D3 method with cc-pVTZ basis set, with the lowest RMSD value of 0.032. PB - Belgrade, Serbia : Society of Physical Chemists of Serbia C3 - Proceedings - Physical Chemistry 2016 - 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, Belgrade T1 - Benchmark study for 2-butene parallel interactions VL - 1 SP - 75 EP - 78 UR - https://hdl.handle.net/21.15107/rcub_cer_6600 ER -
@conference{ author = "Zarić, Milana and Bugarski, Branko and Pavelkić, Vesna and Pantović Pavlović, Marijana and Stevanović, Jasmina and Pavlović, Miroslav and Kijevčanin, Mirjana", year = "2016", abstract = "The interactions in model systems of unsaturated molecules with cis- and trans-double bonds were studied usingquantum chemical calculations. We present benchmark study of cis- and trans-2- butene dimer model systems with various methods and different basis sets. Root Mean Square Deviation (RMSD) values are represented and results showed that the best agreement with CCSD(T)/CBS values has B3LYP-D3 method with cc-pVTZ basis set, with the lowest RMSD value of 0.032.", publisher = "Belgrade, Serbia : Society of Physical Chemists of Serbia", journal = "Proceedings - Physical Chemistry 2016 - 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, Belgrade", title = "Benchmark study for 2-butene parallel interactions", volume = "1", pages = "75-78", url = "https://hdl.handle.net/21.15107/rcub_cer_6600" }
Zarić, M., Bugarski, B., Pavelkić, V., Pantović Pavlović, M., Stevanović, J., Pavlović, M.,& Kijevčanin, M.. (2016). Benchmark study for 2-butene parallel interactions. in Proceedings - Physical Chemistry 2016 - 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, Belgrade Belgrade, Serbia : Society of Physical Chemists of Serbia., 1, 75-78. https://hdl.handle.net/21.15107/rcub_cer_6600
Zarić M, Bugarski B, Pavelkić V, Pantović Pavlović M, Stevanović J, Pavlović M, Kijevčanin M. Benchmark study for 2-butene parallel interactions. in Proceedings - Physical Chemistry 2016 - 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, Belgrade. 2016;1:75-78. https://hdl.handle.net/21.15107/rcub_cer_6600 .
Zarić, Milana, Bugarski, Branko, Pavelkić, Vesna, Pantović Pavlović, Marijana, Stevanović, Jasmina, Pavlović, Miroslav, Kijevčanin, Mirjana, "Benchmark study for 2-butene parallel interactions" in Proceedings - Physical Chemistry 2016 - 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, Belgrade, 1 (2016):75-78, https://hdl.handle.net/21.15107/rcub_cer_6600 .