Figure_9.tif (244.35 kB)
ONIOM results calculated with various levels of theory for EFMO:S geometries.
figure
posted on 2013-04-12, 00:18 authored by Casper SteinmannCasper Steinmann, Dmitri G. Fedorov, Jan H. JensenThe red curve is the EFMO-RHF/6-31G(d) result also presented in Figure 8. Blue (B3LYP) and green (MP2) curves are ONIOM results with chorismate calculated in the gas-phase using the 6-31G(d) (solid lines), cc-pVDZ (dashed lines) or cc-pVTZ (dotted line) basis set.
