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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2026 | RSX-r2SCAN-QIDH_He+ | Maiz Pastor, Pablo | Orca; 6.1.0; RELEASE | Single point | DFT | aug-cc-pvqz; AutoAux | -45.32085868046091; Eh | |||
| 30-Jun-2026 | RSX-r2SCAN_He+ | Maiz Pastor, Pablo | Orca; 6.1.0; RELEASE | Single point | DFT | aug-cc-pvqz; AutoAux | -45.61164071143956; Eh | |||
| 30-Jun-2026 | RSX-r2SCAN0_He+ | Maiz Pastor, Pablo | Orca; 6.1.0; RELEASE | Single point | DFT | aug-cc-pvqz; AutoAux | -45.57072702944675; Eh | |||
| 30-Jun-2026 | RSX-r2SCAN-QIDH_He | Maiz Pastor, Pablo | Orca; 6.1.0; RELEASE | Single point | DFT | aug-cc-pvqz; AutoAux | -46.18204998486686; Eh | |||
| 30-Jun-2026 | RSX-r2SCAN_He | Maiz Pastor, Pablo | Orca; 6.1.0; RELEASE | Single point | DFT | aug-cc-pvqz; AutoAux | -46.33951054637193; Eh | |||
| 30-Jun-2026 | RSX-r2SCAN0_He | Maiz Pastor, Pablo | Orca; 6.1.0; RELEASE | Single point | DFT | aug-cc-pvqz; AutoAux | -46.35051667372222; Eh |
Results 402291-402296 of 402296 (Search time: 0.205 seconds).
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Subject
- 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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