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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 13-Dec-2018 | V18_16-2_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
![]() | 17-Jul-2020 | /U2O U2O_@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.20251251; Eh | |||
![]() | 13-Dec-2018 | V18_12-6_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -19.08635647; Eh | |||
![]() | 13-Dec-2018 | V18_10-8_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -18.76280887; Eh | |||
![]() | 13-Dec-2018 | V18_8-10_OPT | Notario, Almudena | ADF; 2016 | Geometry optimization | DFT | TZP | -18.38877688; Eh | |||
![]() | 21-Jul-2020 | /U2N_complex/U2N_neutral U2N_neutral | Rosello, Yannick | ADF; 2019; 302 | Geometry optimization | PBE0 == Not Default == | TZP | -50.32921776; Eh | |||
![]() | 21-Jul-2020 | /U2N_complex/U2N_cation U2N_cation | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -50.11521345; Eh | |||
![]() | 21-Jul-2020 | /U2N_complex/U2N_anion U2N_anion | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -50.35258961; Eh | |||
![]() | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_1 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.12107555; Eh | |||
![]() | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_neutral | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.41488913; Eh |
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