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Performance of the hybrid density functionals in the determination of the geometric structure, vibrational frequency and singlet–triplet energy separation of CH2, CHF, CF2, CCl2 and CBr2

✍ Scribed by D Das; S.L Whittenburg


Book ID
114143723
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
101 KB
Volume
492
Category
Article
ISSN
0166-1280

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Density functional investigation of the
✍ Emilia Sicilia; Marirosa Toscano; Tzonka Mineva; Nino Russo 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB 👁 2 views

The geometrical and spectroscopic parameters of SiF , SiCl , GeF , GeCl , SnF , and SnCl were determined using the linear combination of Gaussian-type orbitals᎐local spin 2 Ž . Ž . density LCGTO᎐LSD method and employing both the local LSD and nonlocal Ž . functionals NLSD for the exchange᎐correlati