Browsing by Subject dicopper
Showing results 88 to 97 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 | /monocopper monoCu_CaltC1_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_CaltC1_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_CaltC1_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_CaltC3_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_CaltC3_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_CaltC3_uv | 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 | /monocopper react_mecn_opt | Swart, Marcel | ADF; 2017 | Single point Quild | 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_NO_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - |