https://www.selleckchem.com/products/pki587.html
62(41) cm-1 for the CH3NH methyl group and 1163.43(8 cm-1 for the CH2CH3 methyl group. The experimental results are in good agreement with those of quantum chemical calculations.(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them compared to quasi-particle calculations. The inaccuracy for the HO is attributed to SIE inherent in DFAs. We assesse
Respect!
Kommentar
Delen
