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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Jan-2017 | /U@C82/U@C82_opt U@C82_5_A_quintet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.52517243; Eh | |||
![]() | 30-Jan-2017 | /U@C82/U@C82_opt U@C82_5_A_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.53972430; Eh | |||
![]() | 16-Jun-2017 | _cis-anti-cis__pyridyl-substituted_bis-pyrrolidine_hexa-adducts_ | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -50.23202383; Eh | |||
![]() | 2-Jul-2021 | /U@C86 U@Cs(16)-C86 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.58303426; Eh | |||
![]() | 2-Jul-2021 | /U@C86 U@C2(17)-C86 | Rosello, Yannick | ADF; 2019; 304 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59123181; Eh | |||
![]() | 2-Jul-2021 | /U@C86 U@C2(14)-C86 | Rosello, Yannick | ADF; 2019; 304 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59187326; Eh | |||
![]() | 2-Jul-2021 | /U@C86 U@C1(11)-C86 | Rosello, Yannick | ADF; 2019; 302 | Geometry optimization | PBE0 == Not Default == | TZP | -34.60133512; Eh | |||
![]() | 2-Jul-2021 | /U@C84 U@Cs(15)-C84 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -33.79051773; Eh | |||
![]() | 2-Jul-2021 | /U@C84 U@C2(8)-C84 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -33.79012120; Eh | |||
![]() | 2-Jul-2021 | /U@C86 U@C1(5)-C86 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59349975; Eh |
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