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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Oct-2017 | M3_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3303.10200513; Eh | |||
 | 30-Oct-2017 | M4 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | M4_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | SV(P) | -3474.06592902; Eh | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl2_MoIV_porph_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_0 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_2 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_Cl_Rh_porph_DMF_0_4 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 29-Mar-2023 | /Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_3 | Martins, Frederico | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 13-Sep-2021 | methoxyethene-endo-p-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1415637; Eh | |||
 | 13-Sep-2021 | methoxyethene-endo-p-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1072566; Eh | |||
 | 13-Sep-2021 | methoxyethene-endo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1405979; Eh | |||
 | 13-Sep-2021 | methoxyethene-endo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1087621; Eh | |||
 | 13-Sep-2021 | methoxyethene-exo-p-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1413043; Eh | |||
 | 13-Sep-2021 | methoxyethene-exo-p-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1075409; 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 | |||
 | 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 |