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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Nd3+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -395.94792377; eV | |||
 | 30-Jun-2020 | i302301 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -165.45449453; eV | |||
 | 30-Jun-2020 | i311104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -161.51769231; eV | |||
 | 12-Feb-2019 | ss-RhAg-2413 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -312.15580376; eV | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -559.303735448; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -635.744335518; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -635.778030436; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Adducts I_N_W_W_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -849.588773852; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS1N_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -773.111183423; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -559.275113896; 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
- 3932 Copper
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