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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-thf4_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 23-Apr-2022 | C6F5I_D_ES | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2342.36200798; Eh | |||
 | 23-Apr-2022 | C6F5I_D_abs | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | TD-FC | AUG-CC-PVDZ GEN | -2342.3748465; Eh | |||
 | 23-Apr-2022 | host_molecule_(D) | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | AUG-CC-PVDZ GEN | -1320.15124474; Eh | |||
 | 23-Apr-2022 | C6F5Cl | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1187.33482878; Eh | |||
 | 23-Apr-2022 | C6F5Br | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1144.50413434; Eh | |||
 | 23-Apr-2022 | C6F5I | Iglesias-Reguant, Alex | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | - | AUG-CC-PVDZ GEN | -1022.20939633; Eh | |||
 | 30-Nov-2022 | c60znttp-acceptor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -2283.3108938; Eh | |||
 | 30-Nov-2022 | c60tpa | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -3203.9196533; Eh | |||
 | 18-Dec-2022 | /monocopper monoCu_CaltG3_opt | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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Date issued
- 12 2023