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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 15-Jan-2020 | /ADF/UO2_2NO3_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/no3_oh_o2 no3_oh_o2 | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/8A 8A | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 19-Mar-2026 | /VW V02W05O23-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -10.10034378; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl/NiCldppfethene_+_PhCH2CH2_rad G16_SP_BB_Benzene_Triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -5617.0221513; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/Ni_CH2CH2Ph_Br_dppf G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GENECP | -7652.3466178; Eh | |||
 | 25-Aug-2020 | /Ni_dppf_alkyl_solv_opt/PhCH2CH2Cl_radanion G16_SP_BB_Benzene | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-311+G(D,P) GENECP | -770.6746527; Eh |
Results 15701-15710 of 103542 (Search time: 0.011 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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