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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24-Nov-2025 | /Xray_Minima 37 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP | -2432.98142652; Eh | ||||
| 8-Apr-2026 | /Isodesmic_equation 13 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP | -1859.28406373; Eh | ||||
| 19-Jan-2026 | pd_slab_constant_potential_bare_supercell_3x3_0_994 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -44.74093488; eV | ||||
| 19-Jan-2026 | pd_slab_constant_potential_o_2_1_006 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -49.12950554; eV | ||||
| 19-Jan-2026 | pd_slab_constant_potential_h_6_0_994 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -43.71065188; eV | ||||
| 19-Jan-2026 | pd_slab_constant_potential_o_2_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -41.81226879; eV | ||||
| 19-Jan-2026 | pd_bulk_16 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -8.60754773; eV | ||||
| 19-Jan-2026 | pd_bulk_10 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -8.60277814; eV | ||||
| 19-Jan-2026 | pd_bulk_6 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -8.63438515; eV | ||||
| 19-Jan-2026 | pd_bulk_8 | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -8.61568595; eV |
Results 392941-392950 of 397899 (Search time: 0.241 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
- 3145 Homogeneous catalysis
- 3047 boron
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