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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jun-2026 | /functional-test/UBn TPSSh-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4088.762747073; Eh | |||
| 17-Jun-2026 | /functional-test/UBn M06-L | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | U-DFT | def-TZVP; def2-TZVP | -4088.210544412; Eh | |||
| 17-Jun-2026 | /functional-test/NpBn TPSSh | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4126.000612569; Eh | |||
| 17-Jun-2026 | /angle-scan 125-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.204058783; Eh | |||
| 17-Jun-2026 | /angle-scan 115-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.204949740; Eh | |||
| 17-Jun-2026 | /angle-scan 145-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.202001150; Eh | |||
| 17-Jun-2026 | /angle-scan 100-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.368347; eV | |||
| 17-Jun-2026 | /angle-scan 145-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.413584; eV | |||
| 17-Jun-2026 | /angle-scan 120-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.204640522; Eh | |||
| 17-Jun-2026 | /functional-test/CeBn TPSS-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization Minimum | DFT | def2-TZVP | -3356.167887296; Eh |
Results 402231-402240 of 402241 (Search time: 0.211 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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