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. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Oct-2016 | /Fe13/Fe13F24 BS_7_S=5_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
21-Oct-2016 | /As4Fe8W30 BS | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | ||||
21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_5_S=25_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | ||||
21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_4_S=35_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | ||||
21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_6_S=15_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | ||||
19-Sep-2018 | /2_electrons/1_H+/Mo2O2S8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.22156685; Eh | ||||
19-Sep-2018 | /2_electrons/1_H+/Mo2O2S8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.22122281; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BA2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.04927364; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BC1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.03127574; Eh | ||||
27-Oct-2017 | /DFT/Pathway_1 1_5 | Bandeira, Nuno | ADF; 2016 | Geometry optimization TS | DFT | TZP; DZP | - |
Results 81-90 of 273 (Search time: 0.002 seconds).
Discover
Subject
- 28 DFT
- 28 Geometry Optimisation
- 28 Homogeneous catalysis
- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity