## Abstract The PCILO method was used to study systematically systems with the following types of intermolecular hydrogen bonds: . In all cases the PCILO method gives a correct description of the stabilization energies in a good agreement with reliable __ab initio__ results. The PCILO calculated eq
DFT Calculations on Hydrogen-Bonded Complexes Formed Between Guanine and Acrylamide
✍ Scribed by Xiuying Chen; Ying Zhang; Fang Yu; Haijun Wang
- Publisher
- Springer US
- Year
- 2010
- Tongue
- English
- Weight
- 370 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0095-9782
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The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogen-bonding dynamics of methyl cyanide (MeCN) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations, electronic transition energies and correspo
## Abstract The PCILO method was used to study systems with the following types of intermolecular hydrogen bonds, involving 2nd row atoms: N…︁HS, S…︁HS, N…︁HCl, Cl…︁HF, Cl…︁HCl, P…︁HN, P…︁HP, P…︁HF, S…︁HF. In all the cases calculated, the PCILO method yields an accurate qualitative descri