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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2019 | /M3O11_1H_3iso M3O11_1H_3iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/W2O2S8H2 BB3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.28365379; Eh | |||
 | 19-Sep-2018 | /2_electrons/Tafel_mechanism/W2O2S8H2 TS | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZ2P | -3.20989457; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3OTf-br_6311+Gd_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -3575.85808456; Eh | |||
 | 2-May-2019 | TS1noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2756.0187814; Eh | |||
 | 2-May-2019 | INT1noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2756.80628508; Eh | |||
 | 6-Aug-2020 | /freq/interactions/Rh Cl_1 | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -243.48772851; eV | |||
 | 2-May-2019 | INT1noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | - | - | |||
| 28-May-2019 | /M4O14_2H_3iso M4O14_2H_3iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_4iso M4O14_2H_4iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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