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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Feb-2017 | C3-K-sol-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -775.80580579; eV | |||
| 27-Feb-2017 | facing-gas-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -767.95045838; 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 | |||
 | 1-Mar-2016 | Sc2O@Td(2)-C76_optimization | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP; TZ2P | -25.00749065; Eh | |||
 | 1-Mar-2016 | Frequencies_of_Sc2O@Td(2)-C76 | Abella, Laura | ADF; 2012; 01 | Single point Minimum | DFT | TZP; TZ2P | - | |||
 | 1-Mar-2016 | UV-vis-NIR_of_Sc2O@Td(2)-C76 | Abella, Laura | ADF; 2012; 01 | Single point | DFT | TZP; TZ2P | - | |||
| 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 | |||
| 27-Feb-2017 | C3-sol-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -775.71223244; eV | |||
| 27-Feb-2017 | C-gas-freq | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Frequencies | - | - | -768.98343082; eV | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_neutral | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.51495323; Eh |
Results 441-450 of 2546 (Search time: 0.0 seconds).
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Subject
- 186 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016