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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2024 | tscnattack | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) | -2379.21581741; Eh | |||
 | 20-Sep-2024 | cat1 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GENECP | -2990.47631672; Eh | |||
 | 20-Sep-2024 | P3 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GEN | -4041.81896791; Eh | |||
 | 20-Sep-2024 | P2 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GEN | -4041.81681885; Eh | |||
 | 20-Sep-2024 | P1 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GEN | -4041.82111951; Eh | |||
 | 20-Sep-2024 | An3 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GEN | -3354.34649647; Eh | |||
 | 20-Sep-2024 | U2 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GEN | -687.413550366; Eh | |||
 | 20-Sep-2024 | U1 | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | GEN | -687.413749424; Eh | |||
 | 19-Mar-2026 | /AsMoW As01Mo07W04O39-2H-iso-1089513 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.29931029; Eh | |||
 | 28-Aug-2024 | tsc120cn_2c_kcn2_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -5958.22519450; Eh |
Results 81161-81170 of 104124 (Search time: 0.055 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 >