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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Apr-2025 | /clean surface_637 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -423.57998458; eV | |||
 | 9-Apr-2025 | /clean surface_638 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.01363958; eV | |||
 | 9-Apr-2025 | /clean surface_639 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -423.29120885; eV | |||
 | 9-Apr-2025 | /clean surface_633 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.73214149; eV | |||
 | 9-Apr-2025 | /clean surface_635 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.50456537; eV | |||
 | 27-Mar-2025 | chlorimuron_methyl_CONF74_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2109.58146667; Eh | |||
 | 27-Mar-2025 | chlorimuron_methyl_CONF73_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2109.58151515; Eh | |||
 | 18-Mar-2025 | tembotrione_CONF127_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2266.90091848; Eh | |||
 | 9-Apr-2025 | /clean surface_631 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -423.20272356; eV | |||
 | 9-Apr-2025 | /clean surface_628 | Song, Haohong | vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex | Single point | DFT | - | -422.34250370; eV |
Results 385981-385990 of 397199 (Search time: 0.219 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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