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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Sep-2021 | da_c60_TS-66 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -2481.162827; Eh | ||||
3-Oct-2019 | TS_66_CONCERTED | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | -2785.21244452; Eh | ||||
13-Sep-2021 | da_c60_TS-56 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -2481.1412569; Eh | ||||
3-Oct-2019 | TS_55_CONCERTED | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | -2785.22568918; Eh | ||||
3-Oct-2019 | TS1_56d_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -2785.22389201; Eh | ||||
13-Sep-2021 | da_c60_R-66 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -2481.1844256; Eh | ||||
3-Oct-2019 | TS1_56d_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | -2785.22537826; Eh | ||||
13-Sep-2021 | da_c60_R-56 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -2481.1828758; Eh | ||||
13-Sep-2021 | methoxyethene-exo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1075954; Eh | ||||
13-Sep-2021 | methoxyethene-exo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1392053; Eh |
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