Browsing by Subject dicopper
Showing results 48 to 67 of 97
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_opt | Swart, Marcel | ADF; 2017 | Single point Quild | 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_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 | - |