IGLO-III basis set

Figure 3. Spin density difference plots for H20+. Left PWP86-SVWN Right PWP86-BP86 densities. All calculations are done using the IGLO-III basis set and experimental geometry. Dashed lines indicate excess SVWN/BP86 density. From ref [114].

Table 27 Proton hfcc of the stilbene anion depicted in Figure 5. All couplings are in gauss the calculations are done using the AMI geometry, the PWP86 functional, and IGLO-III basis set for H, DZP for C. Exp. ref [154] Theoretical ref [149],...

Table 31 Optimized geometries and hfcc of the X2 + TiN and X3A TiO systems. All calculations are done using the PWP86 functionals and uses the IGLO-III basis set on X (X=N,0).

DFT computed hf parameters (in Gauss) and relative energies (kcal/mol) of the neutral radicals H2CN, cis-HCNH, irans-HCNH and CNH2. All calculations are done using the PP potential and the (5,2 5,2)/IGLO-III basis sets. 

Results were reported for a large set of molecules including small molecules such as HF, H2O, NHj and CH4 a series of hydrocarbons substituted hydrocarbons the series XH4 with X = C, Si, Ge and Sn and a study of the Karplus equation for V(H,H) and V(C,H) in a model dipeptide. Most of the reported calculations use the IGLO-III basis set and the calculated couplings were compared with experimental and post-HF values, when available. A comparison of the calculated FC terms using different exchange-correlation functionals, VWN, p 2i8,2i9 PW91, was presented an... 

Ref. 31, IGLO and SOS-DFPT approach with IGLO-III basis set. Ref. 32, GIAO with qz2p basis set. 

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