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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2025 | /ANA/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_100 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.38753934; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_100 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3875394; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_34/No_Field triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0175187; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_100/No_Field triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3110328; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_100/No_Field singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3110329; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_34/No_Field singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0177599; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_33 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2565.02194254; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_34 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2565.02210395; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_33 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0216995; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/Out-of-plane/Linker_Free_Opts/Electric_Field_99 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3864785; Eh |
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Subject
- 6348 Ab initio calculations
- 6348 Aromaticity
- 6348 Density functional calculations
- 6348 Electric Field
- 6348 Magnetic properties
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 4188 Radicals
- 2160 COFs
Method
- 6444 UPBE1PBE