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 | 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 | |||
 | 19-Oct-2022 | c7h16 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -274.4301497; Eh | |||
 | 18-Oct-2022 | c7h16 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -274.4301497; Eh | |||
 | 13-Feb-2023 | c7h16 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -274.4301497; Eh | |||
 | 18-Oct-2022 | c8h18 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -313.4687535; Eh | |||
 | 19-Oct-2022 | c8h18 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -313.4687535; Eh | |||
 | 13-Feb-2023 | c8h18 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -313.4687535; Eh | |||
 | 18-Oct-2022 | ch4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -40.199428; Eh | |||
 | 19-Oct-2022 | ch4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -40.199428; Eh |