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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2017 | /Ih(7)-C80 Sc3N@Ih(7)-C80H6 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -27.47416130; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ca@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34579728; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60F | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.30153198; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60H2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.46342343; Eh | |||
| 1-Feb-2017 | /Ih-C60 Sr@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34671925; Eh | |||
 | 18-Jul-2021 | Intermediate_666_2a_ | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -32.54454497; Eh | |||
 | 18-Mar-2016 | IPR_36 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.80487066; Eh | |||
 | 18-Mar-2016 | IPR_44 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.79038824; Eh | |||
 | 18-Mar-2016 | IPR_86 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.76455501; Eh | |||
 | 29-Sep-2020 | KSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
 | 29-Sep-2020 | KSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
| 21-Dec-2020 | La_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -45.69221259; Eh | |||
| 21-Dec-2020 | La_1_5 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.24383160; Eh | |||
| 21-Dec-2020 | La_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6786.36593353; eV | |||
 | 10-Mar-2021 | /LITHIUM 1adan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -567.0048547; Eh | |||
 | 10-Mar-2021 | /LITHIUM 1apin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -457.9980592; Eh | |||
 | 10-Mar-2021 | /LITHIUM 1bdan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -497.2989331; Eh | |||
 | 10-Mar-2021 | /LITHIUM 1bpin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -497.2989331; Eh | |||
 | 10-Mar-2021 | /LITHIUM 1cdan-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -798.0018699; Eh | |||
 | 10-Mar-2021 | /LITHIUM 1cpin-Li | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -688.9972043; Eh |