10.25405/data.ncl.11336633.v1
Akihisa Miyagawa
Akihisa
Miyagawa
Julien Eng
Julien
Eng
Tetsuo Okada
Tetsuo
Okada
Yoshihisa Inoue
Yoshihisa
Inoue
Thomas Penfold
Thomas
Penfold
Gaku Fukuhara
Gaku
Fukuhara
Hydrostatic Pressure-Induced Spectral Variation of Reichardt’s Dye: A Polarity/Pressure Dual Indicator
Newcastle University
2019
Hydrostatic Pressure
AIMD calculations
optimisations
absorption spectra calculations
Quantum Chemistry
Organic Chemistry
2019-12-12 08:49:37
Dataset
https://data.ncl.ac.uk/articles/dataset/Hydrostatic_Pressure-Induced_Spectral_Variation_of_Reichardt_s_Dye_A_Polarity_Pressure_Dual_Indicator/11336633
These 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>