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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jul-2022 | dmbutanoic_II-S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2675549; Eh | ||||
28-Jul-2022 | dmbutanoic_II-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2859339; Eh | ||||
19-Oct-2022 | PDA3-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -723.3859079; Eh | ||||
18-Oct-2022 | PDA2-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -570.8118132; Eh | ||||
25-May-2022 | Self-folding_cavitand | lopez, ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | 6-31G(D) | -4895.67205641; Eh | ||||
15-Dec-2021 | TS(3Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7401465; Eh | ||||
19-Oct-2022 | PDA3-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -794.315615; Eh | ||||
19-Oct-2022 | PDA3-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -703.5587681; Eh | ||||
15-Dec-2021 | TS(3Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.738513; Eh | ||||
19-Oct-2022 | PDA2-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -661.5685692; Eh |
Results 441-450 of 1043 (Search time: 0.001 seconds).