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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jan-2026 | au_h_5_hcp | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -38.36538133; eV | |||
 | 19-Jan-2026 | au_oh_1_top_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -32.65478494; eV | |||
 | 19-Jan-2026 | au_oh_1_bridge | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.80686151; eV | |||
 | 19-Jan-2026 | au_h_2_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -29.55350336; eV | |||
 | 19-Jan-2026 | au_oh_1_top | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.65479216; eV | |||
 | 19-Jan-2026 | au_h_5 | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -37.92200963; eV | |||
 | 19-Jan-2026 | au_oh_1_fcc_cont_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -32.70335552; eV | |||
 | 19-Jan-2026 | au_oh_1_fcc_cont | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -32.70732834; eV | |||
 | 19-Jan-2026 | au_oh_1_fcc_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -32.70632961; eV | |||
 | 19-Jan-2026 | au_oh_1_bridge_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -32.80685602; eV |
Results 395001-395010 of 397032 (Search time: 0.264 seconds).
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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