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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/In-plane/Linker_Free_Opts/Electric_Field_70/No_Field singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3171262; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_69 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3504012; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_69 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.35050001; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_10/No_Field singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0184883; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_11/No_Field singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0184813; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_10/No_Field triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.018206; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_10 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0191027; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_10 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2565.01938622; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_9 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0189812; Eh | |||
| 14-Feb-2025 | /DFB/Electric_Field/In-plane/Linker_Free_Opts/Electric_Field_8/No_Field triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2565.0182118; Eh |
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Subject
- 4188 Ab initio calculations
- 4188 Aromaticity
- 4188 Density functional calculations
- 4188 Electric Field
- 4188 Magnetic properties
- 4188 Magnetoelectricity
- 4188 Radicals
Program name
- 4188 Gaussian
Calculation type
Method
- 4188 UPBE1PBE