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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2021 | /reaction_profiles/PCy3 NiBrdppfPCy3+rad_recomb_sqbp_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8697.327228; Eh | |||
 | 30-May-2021 | /reaction_profiles/PPh3 NiBrdppfPPh3+rad_recomb_sqbp_t | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -8686.4346035; Eh | |||
 | 30-May-2021 | /reaction_profiles/FcPPh2 NidppfFcPPh2_HATS_triplet | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10104.8501926; Eh | |||
 | 9-Aug-2020 | double-s2-opt-full-freq | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B97D; --mm | 6-31+G* DUMMY MIXED | -1363.40404326; Eh | |||
 | 9-Aug-2020 | double-s2-opt-freq | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; gaussian--mm; UFF | DUMMY MIXED | - | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CH2Cl2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -267.02330398; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CH2Cl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.61262062; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CF hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.03098552; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Co/CF top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.62621429; eV | |||
 | 30-May-2021 | /reaction_profiles/PC6H4CF33 NidppfPC6H4CF33_HATS_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -9697.565479; Eh |
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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
- 3954 Copper
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