Browsing by Subject DFT
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2019 | CO2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP | -0.82216804; Eh | |||
 | 1-Jul-2022 | Hf5 | Bandeira, Nuno | ADF; 2019; 304 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf5 | Bandeira, Nuno | ADF; 2019; 304 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - | |||
 | 7-May-2021 | /NBO pOEt_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOiPr_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOtBu_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 18-Sep-2019 | PhNCO | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP; SZ | -3.61343158; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_B | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZP; DZP; SZ | -34.78387269; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_C | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP; DZP; SZ | -34.74659411; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_D | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -34.80248893; Eh | |||
 | 18-Sep-2019 | /Profile_1 TS_B | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -34.73114135; Eh | |||
 | 18-Sep-2019 | /Profile_1 TS_C | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -34.72515028; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_G | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.98485862; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_H | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.93808950; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_I | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.99231928; Eh | |||
 | 18-Sep-2019 | /Profile_2 TS_G | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -31.92718813; Eh | |||
 | 18-Sep-2019 | /Profile_2 TS_H | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -31.91542946; Eh | |||
 | 12-Oct-2022 | pt3o0_supported_HSE06 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1141.10025124; eV |