C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Geometries, vibrational frequencies, and interaction energies of the CNH⋯O3 and HCCH⋯O3 complexes are calculated in a counterpoise-corrected (CP-corrected) potential-energy surface (PES) that corrects for the basis set superposition error (BSSE). Ab initio calculations are performed at the Hartree-Fock (HF) and second-order Møller-Plesset (MP2) levels, using the 6-31G(d,p) and D95++(d,p) basis sets. Interaction energies are presented including corrections for zero-point vibrational energy (ZPVE) and thermal correction to enthalpy at 298 K. The CP-corrected and conventional PES are compared; the unconnected PES obtained using the larger basis set including diffuse functions exhibits a double well shape, whereas use of the 6-31G(d,p) basis set leads to a flat single-well profile. The CP-corrected PES has always a multiple-well shape. In particular, it is shown that the CP-corrected PES using the smaller basis set is qualitatively analogous to that obtained with the larger basis sets, so the CP method becomes useful to correctly describe large systems, where the use of small basis sets may be necessary

Diagnosi de l’estat de conservació del fartet (Aphanius iberus) al Baix Ter i propostes de mesura per la seva gestió

Estudi sobre la població del fartet, dissenyant un protocol de seguiment de la seva població amb una proposta de mesures per a la gestió i conservació de l’espècie. L’estudi es centre al Baix Ter, terme municipal de Torroella de Montgrí i concretament a la bassa de Fra Ramon i a les noves llacunes de la Pletera. El fartet és una espècia protegida per la Llei 3/88