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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom7_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4108262; Eh | |||
| 15-May-2020 | MoO3_3H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 15-May-2020 | Mo_2OH_2H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 15-May-2020 | H2MoO4_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
| 15-May-2020 | H2MoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 19-Mar-2026 | /AsMo As01Mo09O34-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -14.08037779; Eh | |||
| 15-May-2020 | HMoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | MoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 15-May-2020 | H4O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 30-May-2021 | /benchmarking/M06_6_311+Gdp TS_Nidppf2_BrR_HA_oss | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | 6-311+G(D,P) GENECP | -10908.6708758; 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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