Best methods for calculating interaction energies in 2-butene and butane systems
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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 calculationsSource:
Computational and Theoretical Chemistry, 2017, 1117, 150-161Publisher:
- Elsevier
Funding / 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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IHTMTY - JOUR AU - Zarić, Milana AU - Bugarski, Branko AU - Kijevčanin, Mirjana PY - 2017 UR - https://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 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", 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", 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.. (2017). Best methods for calculating interaction energies in 2-butene and butane systems. in Computational and Theoretical Chemistry Elsevier., 1117, 150-161. https://doi.org/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. in Computational and Theoretical Chemistry. 2017;1117:150-161. doi: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" in Computational and Theoretical Chemistry, 1117 (2017):150-161, https://doi.org/10.1016/j.comptc.2017.08.001 . .