Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-May-2024 | /Cu/BS2/PMe3 B0 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -5137.2965457; Eh | |||
 | 9-May-2024 | /Cu/BS2/PMe3 TMTS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2586.1589323; Eh | |||
 | 9-May-2024 | /Cu/BS2/PMe3 B4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -5139.5016882; Eh | |||
 | 9-May-2024 | /Cu/BS2/NHC B5 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -4983.3671779; Eh | |||
 | 9-May-2024 | /Cu/BS2/PMe3 OATS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -5139.460988; Eh | |||
 | 9-May-2024 | /Cu/BS2/NHC B4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -4983.2676927; Eh | |||
 | 9-May-2024 | /Cu/BS2/PMe3 B1 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -4676.0797139; Eh | |||
 | 26-Aug-2024 | geom55_aa_A_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6869.7929968; Eh | |||
| 26-Aug-2024 | geom27_aa_A_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6869.8022324; Eh | |||
| 26-Aug-2024 | geom100_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4003495; Eh |
Results 76681-76690 of 104126 (Search time: 0.049 seconds).
Discover
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
- next >