2026-10-09T06:15:47Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34037556 2026-10-07T17:35:01Z category_25258 category_25267 item_type_3 month_year_10_2026

quacalc_Quin Lab 224 (25147320) Computational chemistry Theoretical quantum chemistry NTOs Geometry optimization Quinolines <p dir="ltr">Datasets related to the paper "". </p><p dir="ltr">Content:</p><p dir="ltr">1. geometry_optimization.zip - conformer geometry optimized at ground state</p><p dir="ltr">2. nto.zip - NTO density analysis</p><p dir="ltr">3. nto_images - Natural transition orbital visualization (.jpg)</p><p dir="ltr">4. vibrational_frequencies - Molecule oscillation</p> 2026-10-07T17:35:01Z Dataset Dataset 10.6084/m9.figshare.34037556.v2 https://figshare.com/articles/dataset/quacalc_Quin/34037556 CC BY 4.0