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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Dec-2022 | /monocopper monoCu_BaltA_uv | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_BaltB_frq | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_BaltB_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_BaltB_uv | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_C1_frq | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_C1_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_C1_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_C3_frq | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_C3_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_C3_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_CaltA1-OS_frq | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_CaltA1-OS_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_CaltA1-OS_uv | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltA1_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltA1_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltA1_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltA3_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltA3_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltA3_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_CaltB1_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - |