Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, PaElectronic supplementary information (ESI) available: Geometry analysis of MO2(OH); total atomization energies as a function of basis set; additional FPD corrections; TAEs and heats of formation of M2O5 species at the CBS Q5 limit; TaO2 and TaO2(OH) ΔHf, 0K comparisons; T1 values with HF and PW91 orbitals; NPA charges and NBO population analysis; optimized Cartesian coordinates. See DOI: https://doi.org/10.1039/d3cp00380a
In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 12, S. 8355-8368
serialPeriodical
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Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, PaElectronic supplementary information (ESI) available: Geometry analysis of MO2(OH); total atomization energies as a function of basis set; additional FPD corrections; TAEs and heats of formation of M2O5 species at the CBS Q5 limit; TaO2 and TaO2(OH) ΔHf, 0K comparisons; T1 values with HF and PW91 orbitals; NPA charges and NBO population analysis; optimized Cartesian coordinates. See DOI: https://doi.org/10.1039/d3cp00380a
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Autor/in / Beteiligte Person: | Lontchi, Eddy ; Mason, Marcos M. ; Vasiliu, Monica ; Dixon, David A. |
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Zeitschrift: | Physical chemistry chemical physics, Jg. 25 (2023), Heft 12, S. 8355-8368 |
Veröffentlichung: | 2023 |
Medientyp: | serialPeriodical |
ISSN: | 1463-9076 (print) |
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