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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Sep-2021 | T2_TS_PT | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point TS | RwB97XD; TD-FC | DEF2TZVP | -937.081924664; Eh | ||||
20-Sep-2021 | S1_5 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.105189592; Eh | ||||
20-Sep-2021 | S1-T2_MECP2_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | -937.088744803; Eh | ||||
20-Sep-2021 | T2-T1_MECP2_B | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD; TD-FC | DEF2TZVP | - | ||||
1-Feb-2024 | /CAM-B3LYP_absoption_spectra Tribenzosubporphyrin_(TBSubP)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -1687.1713855; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnSubporphyrin_(ZnSubP)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -2520.6422788; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_absoption_spectra Subphthalocyanine_(SubPc)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -1735.2959444; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_absoption_spectra Subporphyrazine_(SubPz)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -1274.4479959; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_absoption_spectra ZnPorphyrazine_(Pz)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -2831.9788515; Eh | ||||
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 |
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