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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-8 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.95123433; Eh | |||
![]() | 23-Apr-2018 | /ADF17_calculations/Opt Sii_freqs | Roser, Morales | ADF; 2017 | Single point TS | DFT | TZP | - | |||
![]() | 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-1 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.99862821; Eh | |||
![]() | 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-2 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.96145090; Eh | |||
![]() | 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-6 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.93636311; Eh | |||
![]() | 21-Dec-2018 | /Th@C86_ipr11_Th_sites th-c86-ipr11-3 | Roser, Morales | ADF; 2017 | Geometry optimization Minimum | DFT | TZP | -27.95098597; 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 | |||
![]() | 21-Jul-2016 | Sc2C2@D2(35)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14721399; Eh | |||
![]() | 21-Jul-2016 | Sc2@C2(44)-C90 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.15063412; Eh |
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