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| somicd-tli |
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2026 | molecule2g | Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan | AMS; 2024.102; r122055 | Geometry optimization | PBE0 == Not Default == | - | -17.724889; eV | |||
 | 14-May-2026 | molecule1d | Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan | AMS; 2024.102; r122055 | Geometry optimization | PBE0 == Not Default == | - | -31.234590; eV | |||
 | 14-May-2026 | AuH | Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan | AMS; 2024.102; r122055 | Geometry optimization NMR | PBE0 == Not Default == | - | -5.437265; eV | |||
 | 14-May-2026 | HAt | Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan | AMS; 2024.102; r122055 | Geometry optimization | PBE0 == Not Default == | - | -5.905292; eV | |||
 | 14-May-2026 | TlH | Komorovsky, Stanislav; Asher, James R; Marek, Radek; Berger, Raphael J F; Blasco Santana, Daniel; Novotny, Jan | AMS; 2024.102; r122055 | Geometry optimization | PBE0 == Not Default == | - | -5.068007; eV |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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