Selection of Appropriate Quantum-Chemical Model for Calculations of Properties of Chromium Group Complexes via DFT
The selection of a pair of functional/basis for the most adequate quantum-chemical determination of the geometric and electronic properties of chromium group metal complexes with polydent heterocyclic ligands has been carried out. When selecting a suitable model, such parameters as allowable accurac...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Kazan Federal University
2016-03-01
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| Series: | Učënye Zapiski Kazanskogo Universiteta. Seriâ Estestvennye Nauki |
| Subjects: | |
| Online Access: | http://kpfu.ru/portal/docs/F_993999943/158_1_est_3.pdf |