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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 100-opt | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Restricted geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.204907550; Eh | |||
| 17-Jun-2026 | /functional-test/UBn TPSS | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | U-DFT | def-TZVP; def2-TZVP | -4088.762900327; Eh | |||
| 17-Jun-2026 | /functional-test/CeBn PBE0 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def2-TZVP | -3353.021141368; Eh | |||
| 17-Jun-2026 | /functional-test/CeBn PBE | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | DFT | def2-TZVP | -3352.652944463; Eh | |||
| 17-Jun-2026 | /angle-scan 110-nbo | O'Leary, Cara; Vlaisavljevich, Bess | AMS; 2024.105; r241119 | Single point | PBE | - | -945.408024; eV | |||
| 17-Jun-2026 | /functional-test/NpBn PBE-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization Minimum | U-DFT | def-TZVP; def2-TZVP | -4122.205121017; Eh | |||
| 17-Jun-2026 | /functional-test/NpBn TPSS-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization TS | U-DFT | def-TZVP; def2-TZVP | -4126.523724201; Eh | |||
| 17-Jun-2026 | /functional-test/UBn TPSS-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization Minimum | U-DFT | def-TZVP; def2-TZVP | -4089.024476899; Eh | |||
| 17-Jun-2026 | /functional-test/NpBn PBE0-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization | U-DFT | def-TZVP; def2-TZVP | -4122.615864962; Eh | |||
| 17-Jun-2026 | /functional-test/CeBn PBE-D3 | O'Leary, Cara; Vlaisavljevich, Bess | TURBOMOLE; 7.8.1 | Geometry optimization Minimum | DFT | def2-TZVP | -3352.805846067; Eh |
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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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