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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1-Feb-2024 | /CAM-B3LYP_absoption_spectra Subporphyrin_(SubP)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -1226.3341395; Eh | ||||
| 1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnPhthalocyanine_(Pc)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -3446.449582; Eh | ||||
| 1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnPorphyrin_(P)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -2767.8013411; Eh | ||||
| 6-Mar-2025 | P1-A2Br-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -9199.65794251; Eh | ||||
| 6-Mar-2025 | Dibenzoperiflanthene-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -1535.64669990; Eh | ||||
| 6-Mar-2025 | P1-A1H-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4059.66897904; Eh | ||||
| 6-Mar-2025 | Diindenoperylene-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -1228.50966641; Eh | ||||
| 6-Mar-2025 | P2-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -3596.58454067; Eh | ||||
| 6-Mar-2025 | Perylene-Abs | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -769.017662727; Eh | ||||
| 6-Mar-2025 | P1-A2OMe-Emi | Berga, Cristina | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-31G(D,P) | -4286.21642810; Eh |
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