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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Oct-2021 | /monocopper monoCu_CaltC1_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper react_NO_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper react_mecn_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /dicobalt diCo_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_B_frq | 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_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_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |
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