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GIAO ab initio calculations of nuclear shieldings of monosubstituted benzenes and N-substituted pyrazoles

✍ Scribed by Mikael Begtrup; Thomas Balle; Rosa Marı́a Claramunt; Dionisia Sanz; José Antonio Jiménez; Otilia Mó; Manuel Yáñez; José Elguero

Book ID
114143128
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
952 KB
Volume
453
Category
Article
ISSN
0166-1280

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Ab initio calculation of magnetic shield
Ab initio calculation of magnetic shielding and susceptibility. Finite perturbation calculation of susceptibility with GIAO's
✍ Matjaž Žaucer; Danilo Pumpernik; Milan Hladnik; Andrej Ažman 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 223 KB

The magnetic susccptibdlty of hydrogen f!uorldc -s c.llculdtcd with four dlffcrcnt basis sets ofg:nugc invariant atomic orbit& (GIAO'F). Tbc Rooth.ran equations arc colvcd for various vcllucs of the magnetic field strcn,gtb and the susccptlbdrty is dcduccd by .I numerical differcnti.ltIon of the cnc