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Hartree-Fock/GIAO level

Hartree-Fock (HF) and DFT levels. Ab initio and DFT studies, along with GIAO calculations, have also been carried out on the P NMR chemical shifts for a series of organophosphorus esters and for the 0,0-dimethyl-thiophosphorate anion complexed with Ag and Hg " " ions, and the results are in good agreement with experimental values. ... [Pg.354]

See other pages where Hartree-Fock/GIAO level is mentioned: [Pg.81]    [Pg.111]    [Pg.81]    [Pg.111]    [Pg.66]    [Pg.115]    [Pg.320]    [Pg.520]    [Pg.576]    [Pg.313]    [Pg.222]    [Pg.1]    [Pg.9]    [Pg.150]    [Pg.231]    [Pg.252]    [Pg.306]    [Pg.321]    [Pg.338]    [Pg.207]    [Pg.44]    [Pg.172]    [Pg.173]    [Pg.239]    [Pg.6]    [Pg.52]    [Pg.57]    [Pg.57]    [Pg.71]    [Pg.88]    [Pg.119]    [Pg.436]    [Pg.71]    [Pg.100]    [Pg.439]    [Pg.440]    [Pg.5]    [Pg.313]    [Pg.234]    [Pg.73]    [Pg.74]    [Pg.91]    [Pg.94]    [Pg.142]    [Pg.115]    [Pg.123]    [Pg.123]    [Pg.27]    [Pg.7]   
See also in sourсe #XX -- [ Pg.81 ]



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GIAO

Hartree-Fock level

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