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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Jul-2018 | /ADF/ADF_P303/Water Water | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P303/HNO3 HNO3 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P303/NO3 NO3 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | |||
 | 26-Oct-2017 | /THF 7-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1104.99207500; Eh | |||
 | 26-Oct-2017 | /THF 5-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1796.05732288; Eh | |||
 | 26-Oct-2017 | /THF PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -461.173291179; Eh | |||
 | 29-Feb-2016 | LO-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | - | -465.710399056; Eh | |||
 | 22-Jul-2018 | /ADF/ADF_P303/UO2_2NO3_2H2O UO2_2NO3_2H2O | Petrus, Enric | ADF; 2016 | Single point TS | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P303/Product Product | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | |||
 | 22-Jul-2018 | /ADF/ADF_P303/Int Int | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - |
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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
- 3932 Copper
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