ADC(2) and (TD-)DFT Simulation Results

This repository contains results from ground- and excited-state electronic structure simulations of compounds 1a and 1b. The data is organized by property and method, as outlined below.

Data in the repository

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geoms — Optimized Geometries

XYZ files containing the optimized structures of key stationary points. Coordinates are given in Angström.

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gsa — Ground-State Absorption

Time-dependent DFT (TD-DFT) simulations of ground-state absorption properties for 1a and 1b.

• Computational details (Gaussian 16W):

  td=(nstates=30) b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene)
  

File structure:

• 1st column: vertical transition energies (in eV)
• 2nd column: oscillator strengths

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esa — Excited-State Absorption

Contains excited-state absorption properties for different electronic transitions.

• S₁ → Sₙ transitions of 1a via ADC(2)

  • Computational details (Turbomole 7.7): ADC(2)/def2-TZVP, COSMO(THF)

• T₁ → Tₙ transitions of 1b via TD-DFT

  • Computational details (Gaussian 16W):

    td=(triplets, nstates=10) b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene)
    

File structure:

• 1st column: vertical transition energies (in eV)
• 2nd column: oscillator strengths

scan — Potential Energy Surface Scans

• PES_1b_relScan-T1_b3lyp.dat: Relaxed scan of the SC=CS dihedral angle on the T₁ surface for 1b. Simulated over a range of 180° to 0° in 5° steps.

  • Computational details (Gaussian 16W):

    b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene) # for T1 and S0
    td=(singlets, nstates=10) b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene) # for S1 and S2
    td=(triplets, nstates=10) b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene) # for T2
    

• PES_1b-E_1b-Z_S0min_b3lyp.dat: Relative energies of S₀, S₁, S₂, T₁, and T₂ at the equilibrium geometries of 1b-E and 1b-Z.

  • Computational details (Gaussian 16W):

    b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene) # for T1 and S0
    td=(singlets, nstates=10) b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene) # for S1 and S2
    td=(triplets, nstates=10) b3lyp/6-311g(d,p) scrf=(iefpcm,solvent=benzene) # for T2
    

File structure:

• 1st column: SC=CS dihedral angle (in °)
• 2nd column: relative energy of S₀ (in eV, relative to S₀ minimum of 1b-E)
• 3rd column: relative energy of S₁ (in eV)
• 4th column: relative energy of T₁ (in eV)
• 5th column: relative energy of T₂ (in eV)
• 6th column: relative energy of S₂ (in eV)
• 7th column: spin–orbit coupling between S₀ and T₁ (in cm⁻¹)

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tas — Experimental Transient Absorption Spectra

• Helios: delay times 0 to 7200 ps
• EOS: delay times 1 ns to 400 µs

File structure:

• 1st column: wavelength in nm
• 1st row: time in ps (Helios) or µs (EOS)
• 2nd to last column: differential optical density

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