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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Ni_sq_C4P2_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.75500004; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Ir_sq_C4P2_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.74259053; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P2/Ni_sq_C4P2_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.32844232; eV | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/TS TS2NW_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | CC-PVTZ | -849.544602974; Eh | |||
 | 11-Feb-2019 | hyd_dimer_ts5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2000.56872960; eV | |||
 | 11-Feb-2019 | hyd_mono_3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1913.88865492; eV | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima Benzaldehyde_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -345.280040803; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima NButylamine_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -213.588447580; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima Hemiaminal_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -558.878567773; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Minima Water_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -76.3797445488; 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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