B3LYP relativistic theory

Here we propose a new reduced-cost variant of W1 theory which we shall denote Wlc (for cheap ), with Wlch theory being derived analogously from Wlh theory. Specifically, the core correlation and scalar relativistic steps are replaced by the approximations outlined in the previous two sections, i.e. the MSFT bond additivity model for inner-shell correlation and scaled B3LYP/cc-pVTZuc+l Darwin and mass-velocity corrections. Representative results (for the W2-1 set) can be seen in Table 2.1 complete data for the molecules in the G2-1 and G2-2 sets are available through the World Wide Web as supplementary material [63] to the present paper. 

In systems where a large number of inner-shell electrons makes the inner-shell correlation (and, to a lesser extent, scalar relativistic) steps in W1 and W2 theory unfeasible, the use of a bond equivalent model for the inner-shell correlation and scaled B3LYP/cc-pVTZuc+l scalar relativistic corrections offers an alternative under the name of Wlc and Wlch theories. 

Table 4.2 Natural (7-electronegativities Ha of elements 1-120, from higher-level B3LYP/6-311++G (or relativistic LAC3p++) theory for normal-valent hydrides (unparenthesized) or lower-level estimates based on monohydride bond polarities, NAO energies, or other descriptors (parenthesized). (Tabulated values for f-Group elements correspond to a specific electron configuration and may vary widely for other low-lying configurations employed in bonding.)...

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