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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.02486217; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siii_freqs | Roser, Morales | ADF; 2017 | Single point Minimum | DFT | TZP | - | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.23374829; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932045; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40690239; Eh | |||
 | 25-Sep-2018 | /U@(17418)C76 U@C76_triplet_opt | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -25.08741306; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siv_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932319; Eh | |||
| 28-Jun-2017 | Lu3N@C80_PHHJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.92251004; eV | |||
| 28-Jun-2017 | Lu3N@C80_THJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.82350679; eV | |||
| 28-Jun-2017 | Lu3N@C80_mixte | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.96163559; eV |
Results 41-50 of 142 (Search time: 0.001 seconds).
Discover
Subject
Calculation type