Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2017 | /D5h-C70 D5h-C70F | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -22.59599638; Eh | |||
 | 14-May-2018 | /NbL-H TS_NbOOH-CyH_Obeta_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbL TS_NbOO-CyH_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
| 1-Feb-2017 | /C2v(1809)-C60 Sr@C2v(1809)-C60F4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.84305908; Eh | |||
| 1-Feb-2017 | /C2v(1809)-C60 C2v(1809)-C60Cl4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.45356598; Eh | |||
| 1-Feb-2017 | /C2v(4348)-C66 C2v(4348)-C66F10 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -22.64191556; Eh | |||
| 1-Feb-2017 | /Ih-C60 Sr@Ih-C60Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.34671925; 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 | /C2v(1809)-C60 C2v(1809)-C60H | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.26650767; Eh | |||
| 1-Feb-2017 | /Ih-C60 Ih-C60H2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.46342343; Eh |
Results 341-350 of 2546 (Search time: 0.0 seconds).
Discover
Subject
- 186 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
- next >
Date issued
- 3 2016