Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions
Apstrakt
CCSD(T)/CBS energies for stacking interactions between two tetrathiafulvalene molecules were used as benchmark data to evaluate the performance of dispersion-corrected density functionals in calculating the interaction energies. The results showed that the best functional for TTF-TTF stacking is B2PLYP-D3 with 6-311++G** basis set, which successfully reproduces gold standard CCSD(T)/CBS interaction energies. M06L-D3 functional with 6-311++G** basis set consistently underestimates interaction energies, giving potential energy curves of accurate shapes.
Ključne reči:
Tetrathiafulvalene / TTF-TTF interactions / stacking interactions / benchmark study / Density Functional TheoryIzvor:
15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia, 2021, 84-84Izdavač:
- Society of Physical Chemists of Serbia
Finansiranje / projekti:
- Nekovalentne interakcije pi-sistema i njihova uloga u molekulskom prepoznavanju (RS-MESTD-Basic Research (BR or ON)-172065)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200168 (Univerzitet u Beogradu, Hemijski fakultet) (RS-MESTD-inst-2020-200168)
Napomena:
- Proceedings: https://cer.ihtm.bg.ac.rs/handle/123456789/7636
Povezane informacije:
- Povezani sadržaj
https://cer.ihtm.bg.ac.rs/handle/123456789/7636
Institucija/grupa
IHTMTY - CONF AU - Veljković, Ivana S. AU - Malenov, Dusan P. AU - Zarić, Snežana PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7116 AB - CCSD(T)/CBS energies for stacking interactions between two tetrathiafulvalene molecules were used as benchmark data to evaluate the performance of dispersion-corrected density functionals in calculating the interaction energies. The results showed that the best functional for TTF-TTF stacking is B2PLYP-D3 with 6-311++G** basis set, which successfully reproduces gold standard CCSD(T)/CBS interaction energies. M06L-D3 functional with 6-311++G** basis set consistently underestimates interaction energies, giving potential energy curves of accurate shapes. PB - Society of Physical Chemists of Serbia C3 - 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia T1 - Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions SP - 84 EP - 84 UR - https://hdl.handle.net/21.15107/rcub_cer_7116 ER -
@conference{ author = "Veljković, Ivana S. and Malenov, Dusan P. and Zarić, Snežana", year = "2021", abstract = "CCSD(T)/CBS energies for stacking interactions between two tetrathiafulvalene molecules were used as benchmark data to evaluate the performance of dispersion-corrected density functionals in calculating the interaction energies. The results showed that the best functional for TTF-TTF stacking is B2PLYP-D3 with 6-311++G** basis set, which successfully reproduces gold standard CCSD(T)/CBS interaction energies. M06L-D3 functional with 6-311++G** basis set consistently underestimates interaction energies, giving potential energy curves of accurate shapes.", publisher = "Society of Physical Chemists of Serbia", journal = "15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia", title = "Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions", pages = "84-84", url = "https://hdl.handle.net/21.15107/rcub_cer_7116" }
Veljković, I. S., Malenov, D. P.,& Zarić, S.. (2021). Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia Society of Physical Chemists of Serbia., 84-84. https://hdl.handle.net/21.15107/rcub_cer_7116
Veljković IS, Malenov DP, Zarić S. Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions. in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia. 2021;:84-84. https://hdl.handle.net/21.15107/rcub_cer_7116 .
Veljković, Ivana S., Malenov, Dusan P., Zarić, Snežana, "Evaluation of performance of dispersion corrected density functionals for TTF-TTF stacking interactions" in 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, "Physical Chemistry 2021," Belgrade, Serbia (2021):84-84, https://hdl.handle.net/21.15107/rcub_cer_7116 .