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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 11-Mar-2024 | Li1 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1161.68081983; Eh | |||
 | 11-Mar-2024 | Li2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1161.79526451; Eh | |||
 | 11-Mar-2024 | Li2-3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1357.88234111; Eh | |||
 | 11-Mar-2024 | Li2-4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1358.00437267; Eh | |||
 | 11-Mar-2024 | Li3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1350.37852772; Eh | |||
 | 2-Mar-2025 | /Linear_Hydroformylation 7l | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -424.238947383; Eh | |||
 | 2-Mar-2025 | /Linear_Hydroformylation L1 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -2691.91779240; Eh | |||
 | 2-Mar-2025 | /Linear_Hydroformylation L2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -2279.59865830; Eh | |||
 | 2-Mar-2025 | /Linear_Hydroformylation ts_A_L1 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -3218.69508986; Eh | |||
 | 2-Mar-2025 | /Linear_Hydroformylation ts_L1_L2 | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -2806.39381892; Eh | |||
 | 2-Mar-2025 | /Linear_Hydroformylation ts_L2_7l | Nuñez Rapan, Gonzalo Dario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | SDD 6-31G(D,P) GENECP | -2279.57762826; Eh | |||
 | 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 |