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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | benazolin_ethyl_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.14678360; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.14460458; Eh | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_1_004 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -99.40913445; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_1_002 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -97.15928269; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -101.35438114; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_0_998 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -91.83122079; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_0_996 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -88.79806219; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_1_1_006 | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -77.48938535; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_bader | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -94.62686332; eV | |||
 | 19-Jan-2026 | pt_constant_potential_h_8_freq | Brennan-Pollak, Conor | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -94.62325531; eV |
Results 380591-380600 of 402296 (Search time: 0.231 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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