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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:
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
