Hydrostatic Pressure-Induced Spectral Variation of Reichardt’s Dye: A Polarity/Pressure Dual Indicator
dataset
posted on 2019-12-12, 08:49 authored by Akihisa Miyagawa, Julien EngJulien Eng, Tetsuo Okada, Yoshihisa Inoue, Thomas PenfoldThomas Penfold, Gaku FukuharaThese data contains:<br><div>1) Ground state optimisation: GS-optimisation.out</div><div>2) Single point calculation at the ground state geometry: Absorption-SP.out</div><div>3) ab initio molecular dynamics input: AIMD.inp</div><div>4) ab initio molecular dynamics output: AIMD.out</div><div>5) ab initio molecular dynamics trajectory AIMD.xyz</div><div>6) Single points for the optimal tuning scheme: ???-?.out</div><div>7) Single points for each of the 30 snapshots: 1 to 30.out</div>
