Supplementary of Molecules

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Figure S1. Distance mapping of glycosidic linkages of lgt1/4Δ OS using NOE distances as upper restraints. A van-der-Waals distance of 1.8 Å is used as a lower distance restraint which results in some areas that are not accessible (shown in light grey). For composite NOEs—marked with an asterisk (*)—the calculated virtual distance is used as upper restraint and 1.6 Å—the virtual distance when both distances (H61-H1 and H62-H1) are 1.8 Å—is used as lower distance restraint. Conformational free energy maps derived from 100 ns HTMD (700 K) are displayed in the background with the local minima labeled.

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The IPEA dilemma in CASPT2† †Electronic supplementary information (ESI) available: Original data (Table S1) and additional comments for the literature survey; note on symmetry (Table S2), geometries (Table S3), data (Tables S4–S6) and comments (Section S2) for calculations on di-/triatomic molecules; results (Tables S7–S25) and comments (Section S3) for calculations on the organic molecular data set. See DOI: 10.1039/c6sc03759c Click here for additional data file.

S2 CASPT2/CASSCF vs. FCI Benchmark S20 S2.1 Computational Details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S20 S2.2 Closed-Shell vs. Open-Shell Characterization . . . . . . . . . . . . . . . . . . . S21 S2.3 Ground State Geometries of Diand Triatomic Molecules . . . . . . . . . . . . S23 S2.4 Excited State Energies of Diand Triatomic Molecules . . . . . . . . . . . . . . ...

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تاریخ انتشار 2015