Browsing by Author Besalú-Sala, Pau
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Oct-2022 | c4h9nh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -212.3488193; Eh | |||
 | 18-Oct-2022 | c4h9oh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -232.1818902; Eh | |||
 | 19-Oct-2022 | c4h9oh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -232.1818902; Eh | |||
 | 30-Nov-2022 | c59npc-acceptor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -2300.5439368; Eh | |||
 | 30-Nov-2022 | c59npc-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2300.626372; Eh | |||
 | 30-Nov-2022 | c59npc-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -3876.902601; Eh | |||
 | 30-Nov-2022 | c59npc-donor-n-1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -3876.6915253; Eh | |||
 | 30-Nov-2022 | c59pc | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -6176.232627; Eh | |||
 | 18-Oct-2022 | c5h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -196.3529393; Eh | |||
 | 19-Oct-2022 | c5h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -196.3529393; Eh | |||
 | 13-Feb-2023 | c5h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -196.3529393; Eh | |||
 | 30-Nov-2022 | c60az | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -3154.5788367; Eh | |||
 | 30-Nov-2022 | c60az-acceptor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -2456.3775397; Eh | |||
 | 30-Nov-2022 | c60az-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2456.4566153; Eh | |||
 | 30-Nov-2022 | c60az-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -699.4011076; Eh | |||
 | 30-Nov-2022 | c60az-donor-n-1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -699.1586465; Eh | |||
 | 30-Nov-2022 | c60tpa | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -3203.9196533; Eh | |||
 | 30-Nov-2022 | c60tpa-acceptor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -787.9946749; Eh | |||
 | 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 | c60tpa-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -2417.1219945; Eh |