𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules

✍ Scribed by Guido, Ciro A.; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta


Book ID
120020527
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
731 KB
Volume
114
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A TD-DFT study on the hydrogen bonding o
✍ Yu-Fang Liu; Da-Peng Yang; De-Heng Shi; Jin-Feng Sun πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 862 KB

## Abstract Time‐dependent density functional theory (TD‐DFT) method was used to study the excited‐state hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub