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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Apr-2026 | /L6/TOT Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -3243.2898696; Eh | |||
![]() | 20-Apr-2026 | /L13/TOT Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -2694.133776; Eh | |||
![]() | 20-Apr-2026 | /L12/PTM/eclipsed Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7877.98413250; Eh | |||
![]() | 20-Apr-2026 | /L13/PTM/staggered Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7535.21281610; Eh | |||
![]() | 20-Apr-2026 | /L8/PTM/eclipsed Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -8251.9395728; Eh | |||
![]() | 20-Apr-2026 | /L12/PTM/staggered Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7877.981839; Eh | |||
![]() | 20-Apr-2026 | /L4/PTM/staggered Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7714.4728228; Eh | |||
![]() | 20-Apr-2026 | /L5/PTM/eclipsed Triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -7900.0400524; Eh | |||
![]() | 20-Apr-2026 | /L11/TOT Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -3379.6742331; Eh | |||
![]() | 20-Apr-2026 | /L14/TOT Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | DEF2TZVP | -3315.5330266; Eh |
Results 395561-395570 of 397032 (Search time: 0.264 seconds).
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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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