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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_Ctri_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 18-Dec-2022 | /monocopper monoCu_CaltF1_uv | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 18-Dec-2022 | /monocopper monoCu_CaltG1_uv | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Nov-2022 | c60tpa-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -787.9571995; Eh | |||
 | 30-Nov-2022 | c60znttp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -7188.1119612; Eh | |||
 | 18-Dec-2022 | /monocopper monoCu_CaltG3_uv | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 13-Feb-2023 | pmi3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -279.8333518; Eh | |||
 | 13-Feb-2023 | pmi2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -186.9396467; Eh | |||
 | 13-Feb-2023 | pda5 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -840.950791; Eh | |||
 | 13-Feb-2023 | pmi1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -94.0453296; Eh |
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Date issued
- 12 2023