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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2016 | TS1(Freq) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12093613; Eh | |||
 | 29-Jan-2016 | TS1(Opt) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | 6-311G(d,p); LANL2DZ | -5146.12093612; Eh | |||
 | 29-Jan-2016 | Structure_of_the_molecular_triangle | Serapian, Stefano | ADF; 2014 | Single point | DFT | TZP; DZ | - | |||
 | 29-Jan-2016 | Structure_of_the_molecular_square | Serapian, Stefano | ADF; 2014 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C90_SBSB_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C90_ABSA_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C90_ABSA_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C90_SBSB_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 12-Feb-2019 | ss-CdPt-2321 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -144.59837689; eV | |||
 | 12-Feb-2019 | ss-CdNi-2621 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -140.26741795; eV |
Results 25361-25370 of 104592 (Search time: 0.016 seconds).
Discover
Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3954 Copper
- next >