Hydrostatic Pressure-Induced Spectral Variation of Reichardt’s Dye: A Polarity/Pressure Dual Indicator

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