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Best methods for calculating interaction energies in 2-butene and butane systems

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2017
06_10072019_10.1016.comptc.2017.08.001.pdf (1000.Kb)
Authors
Zarić, Milana
Bugarski, Branko
Kijevčanin, Mirjana
Article (Accepted Version)
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Abstract
Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal... mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.

Keywords:
Benchmark / Alkenes / Alkanes / Double bond / CCSD(T) calculations / DFT calculations
Source:
Computational and Theoretical Chemistry, 2017, 1117, 150-161
Publisher:
  • Elsevier Science Bv, Amsterdam
Projects:
  • New industrial and environmental application of chemical thermodynamics to the development of the chemical processes with multiphase and multicomponent systems (RS-172063)
  • Novel encapsulation and enzyme technologies for designing of new biocatalysts and biologically active compounds targeting enhancement of food quality, safety and competitiveness (RS-46010)
Note:
  • This is peer-reviewed version of the article: https://doi.org/10.1016/j.comptc.2017.08.001
  • http://cer.ihtm.bg.ac.rs/handle/123456789/2155

DOI: 10.1016/j.comptc.2017.08.001

ISSN: 2210-271X

WoS: 000412250300018

Scopus: 2-s2.0-85027856330
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http://cer.ihtm.bg.ac.rs/handle/123456789/3034
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  • Radovi istraživača / Researchers' publications
Institution
IHTM
TY  - JOUR
AU  - Zarić, Milana
AU  - Bugarski, Branko
AU  - Kijevčanin, Mirjana
PY  - 2017
UR  - http://cer.ihtm.bg.ac.rs/handle/123456789/3034
AB  - Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.
PB  - Elsevier Science Bv, Amsterdam
T2  - Computational and Theoretical Chemistry
T1  - Best methods for calculating interaction energies in 2-butene and butane systems
VL  - 1117
SP  - 150
EP  - 161
DO  - 10.1016/j.comptc.2017.08.001
ER  - 
@article{
author = "Zarić, Milana and Bugarski, Branko and Kijevčanin, Mirjana",
year = "2017",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/3034",
abstract = "Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, BLYP-D3BJ and ten basis sets: cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, cc-pVQZ, def2-SVP, def2-TZVP, def2-TZVPP, def2-QZVP, 6-311++G" and 6-31G", for each method, have been performed, calculating interaction energies in (1) unsaturated/unsaturated systems (2-butene dimers), (2) unsaturated/saturated system (between butane and 2-butene) and (3) saturated/saturated (butane dimers). The calculated interaction energies are compared with accurate CCSD(T)/CBS energies. The data show that most levels of theory have the highest errors for systems with butane dimers, and calculated interaction energies in these systems are overestimated. The best levels, overall for all systems, are BLYP-D3BJ/clef2-QZVP and BLYP-D3BJ/cc-pVQZ with similar root mean square deviation (RMSD) values of 0.056 kcal mo1-1 and 0.060 kcalmorl compared to CCSD(T) values. The best level for (1) 2-butene dimers is B3LYP-D3BJ/aug-cc-pVDZ; for (2) interactions between 2-butene and butane is BLYP-D3BJ/def2-SVP; while for (3) butane dimers is BLYP-D3BJ/def2-QZVP. The differences in calculated energies among several methods are not high, however, it is important that most of the DFT methods overestimate interactions in butane dimers.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Computational and Theoretical Chemistry",
title = "Best methods for calculating interaction energies in 2-butene and butane systems",
volume = "1117",
pages = "150-161",
doi = "10.1016/j.comptc.2017.08.001"
}
Zarić M, Bugarski B, Kijevčanin M. Best methods for calculating interaction energies in 2-butene and butane systems. Computational and Theoretical Chemistry. 2017;1117:150-161
Zarić, M., Bugarski, B.,& Kijevčanin, M. (2017). Best methods for calculating interaction energies in 2-butene and butane systems.
Computational and Theoretical ChemistryElsevier Science Bv, Amsterdam., 1117, 150-161.
https://doi.org/10.1016/j.comptc.2017.08.001
Zarić Milana, Bugarski Branko, Kijevčanin Mirjana, "Best methods for calculating interaction energies in 2-butene and butane systems" 1117 (2017):150-161,
https://doi.org/10.1016/j.comptc.2017.08.001 .

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