Browsing by Subject Quantum Chemistry
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2022 | 1-butene | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -156.1236944; Eh | |||
 | 18-Oct-2022 | b(oh)3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -251.2274062; Eh | |||
 | 18-Oct-2022 | c2h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.8252099; Eh | |||
 | 19-Oct-2022 | c2h2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -76.8252099; Eh | |||
 | 18-Oct-2022 | c2h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -79.2368593; Eh | |||
 | 19-Oct-2022 | c2h6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -79.2368593; Eh | |||
 | 18-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | |||
 | 19-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | |||
 | 18-Oct-2022 | c4h10 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -157.3143395; Eh | |||
 | 19-Oct-2022 | c4h10 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -157.3143395; Eh | |||
 | 19-Oct-2022 | c4h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -156.1236944; Eh | |||
 | 18-Oct-2022 | c4h9cho | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -270.0531662; Eh | |||
 | 19-Oct-2022 | c4h9cho | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -270.0531662; Eh | |||
 | 18-Oct-2022 | c4h9cohn2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -325.1260728; Eh | |||
 | 19-Oct-2022 | c4h9conh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -325.1260728; Eh | |||
 | 18-Oct-2022 | c4h9cooh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -344.9633966; Eh | |||
 | 19-Oct-2022 | c4h9cooh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -344.9633966; Eh | |||
 | 18-Oct-2022 | c4h9nh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -212.3488193; Eh | |||
 | 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 |