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-Apr-2025 | /clean surface_798 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -424.44441396; eV | |||
 | 9-Apr-2025 | /clean surface_8 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -423.07936117; eV | |||
 | 18-Mar-2025 | pyridate_CONF198_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30780985; Eh | |||
 | 18-Mar-2025 | pyridate_CONF191_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30795582; Eh | |||
 | 18-Mar-2025 | pyridate_CONF193_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30981120; Eh | |||
 | 18-Mar-2025 | pyridate_CONF200_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30784316; Eh | |||
 | 18-Mar-2025 | pyridate_CONF208_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30737319; Eh | |||
 | 18-Mar-2025 | pyridate_CONF199_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30852682; Eh | |||
 | 18-Mar-2025 | pyridate_CONF195_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30779696; Eh | |||
 | 18-Mar-2025 | pyridate_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.30984719; Eh |
Results 386481-386490 of 397199 (Search time: 0.209 seconds).
Discover
Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >