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. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
30-Nov-2022 | c60tpa-donor-n-1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2416.8488675; Eh | ||||
30-Nov-2022 | c60znttp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -7188.1119612; 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 | c60znttp-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2283.3935925; Eh | ||||
30-Nov-2022 | c60znttp-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -4907.2569726; Eh | ||||
30-Nov-2022 | c60znttp-donor-n-1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -4907.0489231; Eh | ||||
18-Oct-2022 | c6h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -234.230885; Eh | ||||
19-Oct-2022 | c6h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -234.230885; Eh | ||||
13-Feb-2023 | c6h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -234.230885; Eh | ||||
19-Oct-2022 | c6h14 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -235.3915455; Eh | ||||
18-Oct-2022 | c6h14 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -235.3915455; Eh | ||||
13-Feb-2023 | c6h14 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -235.3915455; Eh | ||||
18-Oct-2022 | c6h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -230.7255634; Eh | ||||
19-Oct-2022 | c6h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -230.7255634; Eh | ||||
13-Feb-2023 | c6h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -230.7255634; Eh |