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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jun-2026 | /angle-scan 125-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.426641; eV | |||
| 17-Jun-2026 | /angle-scan 140-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.426169; eV | |||
| 17-Jun-2026 | /angle-scan 135-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.430841; eV | |||
| 17-Jun-2026 | /functional-test/UBn PBE | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization Minimum | U-DFT | def-TZVP; def2-TZVP | -4084.503404198; Eh | |||
| 17-Jun-2026 | /functional-test/UBn PBE0-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4085.123703791; Eh | |||
| 17-Jun-2026 | /functional-test/NpBn PBE | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | U-DFT | def-TZVP; def2-TZVP | -4122.012352786; Eh | |||
| 17-Jun-2026 | /angle-scan 140-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.202756895; Eh | |||
| 17-Jun-2026 | /functional-test/CeBn M06-L | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def2-TZVP | -3356.091805322; Eh | |||
| 17-Jun-2026 | /angle-scan pbe-d3-relax-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.410975; eV | |||
| 17-Jun-2026 | /angle-scan 120-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.430045; eV |
Results 401931-401940 of 402241 (Search time: 0.214 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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