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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /electrochem frq_opt_bPh3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.08728130; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_phosphirene_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3720.22617765; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_phosphirene_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3720.05890317; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_phosphirene_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3719.85430542; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.48689586; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.43161406; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.26632026; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.06379503; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_uks_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07865248; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_uks_bh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3287.08158459; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_uks_bi3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4178.95481033; Eh | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_DaltB_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_Ealt-sym_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_Ealt-sym_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_Ealt-sym_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |