Browse Collection: DFT and CASPT2 computations https://iochem-bd.bsc.es/browse/handle/100/322194 DFT and CASPT2 computations 2026-04-07T20:20:32Z fe2n2s2_b3lypd3_opt https://iochem-bd.bsc.es/browse/handle/100/322230 Title: fe2n2s2_b3lypd3_opt Authors: Vlaisavljevich, Bess Description: B3LYP-D3 geometry optimization and vibrational frequency calculations in Turbomole on the Fe2N2S2 complex for the nonet state. 2024-07-01T17:16:30Z fe2n4_1a_b3lypd3_opt https://iochem-bd.bsc.es/browse/handle/100/322229 Title: fe2n4_1a_b3lypd3_opt Authors: Vlaisavljevich, Bess Description: B3LYP-D3 geometry optimization and vibrational frequency calculations in Turbomole on the Fe2N4 1a complex for the nonet state. 2024-07-01T17:16:26Z fe2n4_1prime_b3lypd3_partial_opt https://iochem-bd.bsc.es/browse/handle/100/322228 Title: fe2n4_1prime_b3lypd3_partial_opt Authors: Vlaisavljevich, Bess Description: B3LYP-D3 partial geometry optimization (frozen Fe-Fe distance) in Turbomole on the Fe2N4 1-prime complex for the nonet state. 2024-07-01T17:16:20Z fe2n2s2_caspt2_singlet https://iochem-bd.bsc.es/browse/handle/100/322227 Title: fe2n2s2_caspt2_singlet Authors: Vlaisavljevich, Bess Description: CASPT2 calculation with an (8e,16o) active space for the singlet spin state on the Fe2N2S2 complex. 2024-07-01T17:16:17Z