lvpp/sigma: LVPP sigma-profile database v25

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Authors

Rafael de Pelegrini Soares · Universidade Federal do Rio Grande do Sul

fabianaluft

Anne Caroline Belusso · Universidade Federal do Rio Grande do Sul

saymonroodesrodrigues

Guilherme Braganholo Flôres · Universidade Federal do Rio Grande do Sul

Abstract

v25 Release This version includes: Over 2,500 .mol files (pre-optimized with UFF) Over 2,500 gas-phase optimized geometries at the DFT/B3LYP level, stored as .xyz files Over 2,500 .cosmo files computed with NWChem at the DFT/B3LYP/def2-SVPD level of theory Notes: GAMESS and MOPAC files are now deprecated and are not included in this release

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Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.19355879

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lvpp/sigma: LVPP sigma-profile database v25

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Abstract

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