LB209 https://iochem-bd.bsc.es/browse/handle/100/501204 2026-07-31T10:31:49Z 2026-07-31T10:31:49Z Nesterov, Dmytro https://iochem-bd.bsc.es/browse/handle/100/501210 2026-07-23T14:20:16Z 2026-07-23T14:18:50Z

Title: LB209_DFT-OPT-Hydrogens Authors: Nesterov, Dmytro Abstract: DFT optimized H-atoms (r2SCAN-3c level) assuming S = 5/2 ground state, keeping all other atomic coordinates constrained. Starting geometry was taken from the SCXRD experimental data (CCDC 2565526).

2026-07-23T14:18:50Z Nesterov, Dmytro https://iochem-bd.bsc.es/browse/handle/100/501209 2026-07-23T14:20:16Z 2026-07-23T14:18:50Z

Title: LB209_CASSCF-NEVPT2 Authors: Nesterov, Dmytro Abstract: CAS(9,12) calculation with SC-NEVPT2 correction involving 5 3d Fe orbitals, 5 4d Fe orbitals (double shell) and 2 sigma-bonding ligand counterpart orbitals. Atomic coordinates are from the LB209_DFT-OPT-Hydrogens calculation.

2026-07-23T14:18:50Z Nesterov, Dmytro https://iochem-bd.bsc.es/browse/handle/100/501208 2026-07-23T14:20:16Z 2026-07-23T14:18:50Z

Title: LB209_AILFT-CASSCF-NEVPT2 Authors: Nesterov, Dmytro Abstract: AILFT CAS(5,5) calculation with SC-NEVPT2 correction. Atomic coordinates are from the LB209_DFT-OPT-Hydrogens calculation.

2026-07-23T14:18:50Z Nesterov, Dmytro https://iochem-bd.bsc.es/browse/handle/100/501206 2026-07-23T14:20:16Z 2026-07-23T14:18:50Z

Title: LB209_DFT-OPT_IS Authors: Nesterov, Dmytro Abstract: DFT optimized structure (wB97X-V/def2-TZVP level) assuming S = 3/2 ground state.

2026-07-23T14:18:50Z