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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Apr-2023 | minRR_correct | BesalĂș-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2SVP | -4199.9940767; Eh | ||||
4-Oct-2021 | /monocopper monoCu_A_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_A_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_Aox_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_Aox_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_B_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_B_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_B_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_Balt_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_Balt_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
4-Oct-2021 | /monocopper monoCu_Balt_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_BaltA_frq | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | ||||
18-Dec-2022 | /monocopper monoCu_BaltA_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | ||||
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 | - |