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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m4-t-ZnZrOx-vac-ss-6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -430.73043762; eV | |||
 | 29-Feb-2016 | ICp-b-trans-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | 6-311G** | -3793.35793235; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Minima NButylamine_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -213.775880180; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -844.45178722; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpV5Z TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pV5Z; AutoAux | -708.11086764; Eh | |||
 | 30-Jul-2020 | rol3_freq_TS_addCH2Br2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -652.91197194; eV | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Minima Benzaldehyde_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -345.562788334; Eh | |||
 | 27-Jun-2023 | SP_tsE-C3jp | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2215.5171344; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/M062X/Minima Water_M062X | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -76.4323158176; Eh | |||
 | 27-Jun-2023 | SP_tsA4-Z | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1671.202751; Eh |
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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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