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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | pt_constant_potential_h_4_bader | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -81.86750568; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_4_freq | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -81.86652169; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_4 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -81.86752851; eV | |||
 | 22-May-2025 | /80 80_COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -714.8253048; Eh | |||
| 22-May-2025 | /80 80_OMe | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -601.4703535; Eh | |||
| 22-May-2025 | /80 80_I | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -706.191646; Eh | |||
| 22-May-2025 | /80 80_H | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -408.9537947; Eh | |||
| 22-May-2025 | /80 80_NBO | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2TZVPP | -408.3288428; Eh | |||
 | 19-Mar-2025 | 24-DB_CONF70_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26990285; Eh | |||
 | 19-Mar-2025 | 24-DB_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27200310; Eh |
Results 379911-379920 of 403353 (Search time: 0.239 seconds).
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- 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
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