Guignardianone A
Computational work performed by:
- Paul Nicu
Uploaded on:
- Nov. 30, 2011
Computational details:
2500 confs. were generated using the universal force field (UFF), then filtered for duplicates using an RMS-threshold of 0.1 Å. The UFF conformers in a 10 kcal/mol (i.e. ~228) were relaxed using DFT level of theory, i.e., the ADF program, BP86 functional and the TZP basis set. IR and VCD spectra were calculated for the conformers in 5 kcal/mol, i.e., 155 conformers. Starting from the relative energies predicted with DFT, the Boltzmann factors have been optimised using a genetic algorithm (see DOI:10.1039/c9sc02866e for details).
