Browsing by Subject Density functional calculations
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | alpha_int_3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | alpha_int_4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | alpha_ts_1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 29-Jan-2024 | alpha_ts_2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | - | - | |||
 | 13-Sep-2021 | azo-endo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4560725; Eh | |||
 | 13-Sep-2021 | azo-endo-R-p | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4581694; Eh | |||
 | 13-Sep-2021 | azo-endo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4503404; Eh | |||
 | 13-Sep-2021 | azo-endo-TS-p | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4509728; Eh | |||
 | 13-Sep-2021 | azo-exo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4596666; Eh | |||
 | 13-Sep-2021 | azo-exo-R-p | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.453754; Eh | |||
 | 13-Sep-2021 | azo-exo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4531655; Eh | |||
 | 13-Sep-2021 | azo-exo-TS-p | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -1107.4420854; Eh | |||
 | 19-Apr-2024 | /Benzene opt_(CH2)3NHNMeBPh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene opt_BF3ET2O-Trans_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene opt_Borazine_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene opt_CH3C(CH)3CCH2NNPhBH2_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene opt_CH3C(CH)3CCHNNPhBH_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene opt_iPr2NBNtBu_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene opt_MeBorazine_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | - | - | |||
| 19-Apr-2024 | /Benzene/NMR nmr_kt2_(CH2)3NHNMeBPh_0_1 | Santha Bhaskaran, Athul | ADF; 2019; 304 | Single point NMR | KT1xc | - | - |