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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2026 | molecule1c | 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 == | - | -94.128342; eV | |||
 | 14-May-2026 | molecule1b | 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 == | - | -12.819558; eV | |||
 | 14-May-2026 | molecule2f | 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 == | - | -22.220303; eV | |||
 | 14-May-2026 | molecule2c | 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 == | - | -89.607830; eV | |||
 | 14-May-2026 | molecule2i | 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 == | - | -15.044220; eV | |||
 | 14-May-2026 | molecule2e | 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 == | - | -7.280897; eV | |||
 | 14-May-2026 | molecule2h | 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 == | - | -21.084070; eV | |||
 | 14-May-2026 | molecule2j | 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 == | - | -15.948561; eV | |||
 | 14-May-2026 | molecule2b | 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 == | - | -7.848417; eV | |||
 | 14-May-2026 | molecule2d | 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 == | - | -27.191417; eV |
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- 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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