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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_o_3 | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -82.28231303; eV | |||
 | 19-Jan-2026 | pt_o_4_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -86.28722515; eV | |||
 | 19-Jan-2026 | pt_h_7_redo_freq | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -91.58339477; eV | |||
 | 19-Jan-2026 | pt_o_3_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -82.27760501; eV | |||
 | 19-Jan-2026 | pt_o_2_dipole | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -77.60976757; eV | |||
 | 19-Jan-2026 | pt_h_7_redo | Brennan-Pollak, Conor | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Geometry optimization | DFT | - | -91.58335015; eV | |||
 | 19-Jan-2026 | pt_h_7 | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -91.85334982; eV | |||
 | 19-Jan-2026 | pt_h_7_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -91.85218182; eV | |||
 | 19-Jan-2026 | pt_o_2 | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -77.61147541; eV | |||
 | 19-Jan-2026 | pt_o_3_freq | Brennan-Pollak, Conor | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -82.28349253; eV |
Results 394411-394420 of 397199 (Search time: 0.245 seconds).
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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
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