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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | XPS-4R-ox-O-1s-494 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2053.22570349; eV | |||
 | 5-May-2020 | XPS-4R-ox-O-1s-490 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -2053.33842559; eV | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/8B 8B | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/6A 6A | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/TS_3c_Nidppf_PhCH2CH2Br G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.2816457; Eh | |||
 | 7-Mar-2024 | SP_D19bsyn | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) | -543.6789032; Eh | |||
 | 15-Jan-2020 | /ADF/UO2_H2Ox/UO2_5H2O UO2_5H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | -3.31159062; Eh | |||
 | 15-Jan-2020 | /ADF/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - |
Results 16351-16360 of 104515 (Search time: 0.06 seconds).
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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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