Browse Collection: benchmark2019
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/24
benchmark2019
2024-03-28T23:12:27Z
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/fe_aq6 sext_bp_d3_tzvp_opt_Th
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/39
Title: /fe_aq6 sext_bp_d3_tzvp_opt_Th
Authors: Mariusz, Radon
Description: sextet GS optimized in gas phase
2019-02-01T18:36:24Z
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/fe_en3 doubl_bp_d3_tzvp_opt
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/38
Title: /fe_en3 doubl_bp_d3_tzvp_opt
Authors: Mariusz, Radon
Description: Doublet GS (2A1 in D3, lel3) optimized in gas phase at BP86-D3/def2-TZVP level
2019-02-01T18:36:23Z
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/fe_en3 doubl_pbe_pob_tzvp_opt
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/37
Title: /fe_en3 doubl_pbe_pob_tzvp_opt
Authors: Mariusz, Radon
Description: Doublet GS (2A1 in D3, lel3) optimized in gas phase at PBE/pob-TZVP level
2019-02-01T18:36:21Z
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/fe_acac2trien c2_2a_bp_d3_tzvp_opt
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/36
Title: /fe_acac2trien c2_2a_bp_d3_tzvp_opt
Authors: Mariusz, Radon
Description: Doublet (2A) optimized in gas phase
2019-02-01T18:36:18Z