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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /NitroMethane Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.535652245; Eh | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-2-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -361.07654248; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-15-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -339.39268210; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-10-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.97550602; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-5-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -356.93497403; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-3-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.84363878; eV | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -492.907118268; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3och3 ch3och3-oh_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -231.005965969; Eh | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-20-surface-energy | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.71193145; eV | |||
 | 19-Jan-2022 | /surface-strain Ni(100)-3x3-strained-1-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -373.34004700; eV |
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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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