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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | Rad_D | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1891.83168926; Eh | |||
 | 18-May-2023 | Rad_G | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.15941900; Eh | |||
 | 18-May-2023 | Radical_Zr-Oxyl | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1816.63387858; Eh | |||
 | 15-Nov-2016 | s4-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -768.81659083; eV | |||
| 15-Nov-2016 | s4-k-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -769.19422457; eV | |||
| 27-Feb-2017 | S4-K-gas-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -769.20222281; eV | |||
| 15-Nov-2016 | S4-k-sol | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -775.85138437; eV | |||
| 27-Feb-2017 | S4-K-sol-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -775.91923317; eV | |||
| 15-Nov-2016 | s4-sol | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -775.64886198; eV | |||
| 27-Feb-2017 | S4-sol-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -775.71734830; eV | |||
 | 21-Jul-2016 | Sc2@C2(44)-C90 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.15063412; Eh | |||
| 23-Jan-2023 | /Sc2@C3v(8)-C82 Sc2@C3v(8)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.86552547; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(15)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.48499152; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(9)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.49239308; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(32)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14522639; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_1 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.12107555; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_2 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.13411640; Eh | |||
 | 21-Jul-2016 | Sc2C2@D2(35)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14721399; Eh | |||
 | 1-Mar-2016 | Sc2O@Td(2)-C76_optimization | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP; TZ2P | -25.00749065; Eh | |||
| 8-May-2018 | /Sc3N@C80 Sc3N@C80_2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -62.44533274; Eh |