Demissie, Taye Beyene; Jaszuński, Michal; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-10-28)
We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding
constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X =
19F, 35Cl, 79Br, 127I), calculated
using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction
theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic
DFT. ...