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Absorption cross sections (σ) of acrolein in the gas phase measured experimentally (Exp)55,57 and computed at the CASPT2(6,5)/ANO-L-VTZP level of theory using distinct conformational sampling approaches, classical molecular dynamics (MD), ab initio molecular dynamics (AIMD), and Wigner sampling (WS). For WS, two basis sets are compared, 6-31G (WS 6-31G) and 6-311G(2d,p) (WS 6-311G(2d,p)). Shadow areas represent the statistical error of the approach (δσ(E)).
