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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Bioallethrin_CONF202_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -965.689538; Eh | |||
 | 4-Sep-2025 | 1_Cl_5 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4280.68903076; Eh | |||
| 4-Sep-2025 | 1_Cl_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4280.66294358; Eh | |||
| 4-Sep-2025 | 1_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.43530879; Eh | |||
| 4-Sep-2025 | 1_5 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.42867670; Eh | |||
| 4-Sep-2025 | 2_4 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.53061901; Eh | |||
| 4-Sep-2025 | 2_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.53031565; Eh | |||
| 4-Sep-2025 | 2_6 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.53204146; Eh | |||
| 4-Sep-2025 | 1_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3820.39002533; Eh | |||
 | 28-Jan-2026 | alt-constrF24 | Garcia Padilla, Eduardo | Orca; 6.1.x; STABLE | Geometry optimization Minimum | DFT | def2-tzvp(-f); def2/J; def2-TZVP | -1736.11983180612629; Eh |
Results 381791-381800 of 402241 (Search time: 0.205 seconds).
Discover
Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
- next >