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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Apr-2026 | /L9/PTM/staggered Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -8053.5594109; Eh | |||
![]() | 20-Apr-2026 | /L15/PTM/eclipsed Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7813.8550762; Eh | |||
![]() | 20-Apr-2026 | /L1/PTM/eclipsed Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7579.326209; Eh | |||
![]() | 20-Apr-2026 | /L2/TOT Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -2367.10210603; Eh | |||
![]() | 20-Apr-2026 | /L7/PTM/staggered Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -8164.21993381; Eh | |||
![]() | 20-Apr-2026 | /L1/PTM/staggered Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7579.32642059; Eh | |||
![]() | 20-Apr-2026 | /L15/PTM/eclipsed Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7813.85841734; Eh | |||
![]() | 20-Apr-2026 | /L15/PTM/staggered Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7813.8549599; Eh | |||
| 21-Apr-2026 | /cycle/large_basis I3 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -2805.2151171; Eh | ||||
| 21-Apr-2026 | /cycle/large_basis I2 | Jesus, Jover; Heras Domingo, Javier | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -2496.6692093; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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