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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2019 | gaussian01 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | ||||
19-Oct-2022 | PMI5-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -653.2566192; Eh | ||||
19-Oct-2022 | PMI5-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -724.1759941; Eh | ||||
19-Oct-2022 | PMI5-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -633.4412739; Eh | ||||
19-Oct-2022 | PMI4-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -651.0946603; Eh | ||||
19-Oct-2022 | PMI4-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -560.3608412; Eh | ||||
19-Oct-2022 | PMI4-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -631.2798044; Eh | ||||
19-Oct-2022 | PMI4-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -540.5450437; Eh | ||||
19-Oct-2022 | PMI3-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -558.1987811; Eh | ||||
19-Oct-2022 | PMI3-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -467.4652534; Eh |
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