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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq_Zoom Freq_Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10310209; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_HBond_OC_HL Carb_HBond_OC_HL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.45424509; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_5/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.703427552; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_isom/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.91646041; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_2Water_CC/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -877.857643414; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.600304280; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3596.13102187; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC2 Scan_Water_CC2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -533.100216614; Eh | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess TS_Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -533.297984099; Eh | |||
 | 8-May-2017 | Pt-1011 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 13 2015 15:04:06) complex | Geometry optimization | - | - | -299.55949751; eV |
Results 23061-23070 of 104508 (Search time: 0.013 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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