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 Fukuhara

These data contains:

1) Ground state optimisation: GS-optimisation.out

2) Single point calculation at the ground state geometry: Absorption-SP.out

3) ab initio molecular dynamics input: AIMD.inp

4) ab initio molecular dynamics output: AIMD.out

5) ab initio molecular dynamics trajectory AIMD.xyz

6) Single points for the optimal tuning scheme: ???-?.out

7) Single points for each of the 30 snapshots: 1 to 30.out

Funding