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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 115-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.421827; eV | |||
| 17-Jun-2026 | /functional-test/NpBn TPSSh-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4126.256802228; Eh | |||
| 17-Jun-2026 | /functional-test/NpBn M06 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4124.020244742; Eh | |||
| 17-Jun-2026 | /angle-scan 130-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.203793167; Eh | |||
| 17-Jun-2026 | /angle-scan 135-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.203357112; Eh | |||
| 17-Jun-2026 | /functional-test/UBn PBE0 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4084.921468935; Eh | |||
| 17-Jun-2026 | /functional-test/UBn TPSSh | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4088.506445993; Eh | |||
| 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 |
Results 402211-402220 of 402241 (Search time: 0.264 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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