Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share these quantum-chemical applies density functional theory (DFT) evaluated in atomic-orbital basis sets. This work provides best-practice guidance on the numerous methodological technical aspects DFT three parts: F...

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

State Key Laboratory of Electroanalytical Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 5625 Renmin Street, Changchun 130022, China. E-mail: [email protected], [email protected], [email protected]; Fax: +86 431 85262287; Tel: +86 431 85262287 Graduate University of Chinese Academy of Sciences, Beijing 100039, China State Key Laboratory of Theoretical and C...

The past influence the present and future; for example, in computational chemistry, simplifying assumptions approximations critical to problem-solving pre-computing era remains relevant today allowing simulation of larger systems using reasonable amount time. By highlighting significant milestones efforts - from both theoretical perspectives aimed at understanding nature chemical bond formation...