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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2023 | PMI3-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -746.1525389; Eh | |||
 | 13-Feb-2023 | PMI2-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -746.1525389; Eh | |||
 | 13-Feb-2023 | PMI3-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -746.1525389; Eh | |||
 | 13-Feb-2023 | PMI2-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -374.5699789; Eh | |||
 | 5-Jul-2022 | isomerization_reactant_complex_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2370.10153266; Eh | |||
 | 5-Jul-2022 | isomerization_TS_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2706.81046987; Eh | |||
 | 5-Jul-2022 | 2a-catalyst | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2237.4478241; Eh | |||
 | 5-Jul-2022 | 2b_Catalyst | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2237.4515816; Eh | |||
 | 18-Oct-2022 | PMI5-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -653.2566192; Eh | |||
 | 5-Jul-2022 | isomerization_TS_OMe | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2484.50013958; Eh |
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