Browsing by Subject Ab initio calculations
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Apr-2020 | 2 | Garcia Melchor, Max | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.55268078; Eh | |||
 | 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_105 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.31901630; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_105 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.319005; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_120 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.31776265; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_120 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3176711; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_135 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.31346659; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_135 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.313221; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_15 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.29690537; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_15 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.2962732; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_150 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.30480578; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_150 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3043692; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_165 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.29098277; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_165 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.2903173; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_30 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.30938342; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_30 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3089644; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_45 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.31714720; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_45 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3169101; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_60 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.32036062; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_60 triplet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D,P) | -2933.3202705; Eh | |||
| 14-Feb-2025 | /ANA/Electric_Field/In-plane/Conformational_profile/Electric_Field_10/Rotation_75 singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -2933.32038487; Eh |