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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-SY-red-Cu-2p-218 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1724.14402105; eV | |||
 | 5-May-2020 | XPS-SY-red-Cu-2p-266 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1723.98536687; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CHCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.65221256; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CHCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -260.72409377; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CH3I top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -267.93818957; eV | |||
 | 30-May-2021 | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF33_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.5559669; Eh | |||
 | 30-May-2021 | /reaction_profiles/PC6H4CF33 NiBrdppfPC6H4CF33+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.5743441; Eh | |||
 | 30-May-2021 | /reaction_profiles/PPh3 NiBrdppfPPh3+rad_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4734707; Eh | |||
 | 30-May-2021 | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF33 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6813.4480793; Eh | |||
 | 19-Jan-2022 | /benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-PBE-no-U | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -374.64803901; eV |
Results 20061-20070 of 103542 (Search time: 0.014 seconds).
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- 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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