https://iochem-bd.bsc.es/browse/handle/100/195071 ybtrensal 2026-04-07T21:28:43Z https://iochem-bd.bsc.es/browse/handle/100/195075 Title: ybtrensal_optimisation Authors: Kragskow, Jon Description: DFT PBE0+D3 optimisation + frequency calculation of yb(trensal) starting from x-ray crystallographic structure 2020-11-28T11:06:24Z https://iochem-bd.bsc.es/browse/handle/100/195074 Title: ybtrensal_opt_casscf Authors: Kragskow, Jon Description: CASSCF+RASSI-SO calculation of optimised structure of ybtrensal 2020-11-28T11:06:21Z https://iochem-bd.bsc.es/browse/handle/100/195073 Title: ybtrensal_xrd_xmscaspt2 Authors: Kragskow, Jon Description: CASSCF-XMSCASPT2-RASSI-SO calculation of x-ray crystallographic structure of ybtrensal 2020-11-28T11:06:16Z https://iochem-bd.bsc.es/browse/handle/100/195072 Title: ybtrensal_opt_xmscaspt2 Authors: Kragskow, Jon Description: CASSCF-XMSCASPT2-RASSI-SO calculation of ybtrensal PBE0 optimised structure 2020-11-28T11:06:05Z