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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 ZnTetrabenzoporphyrin_(TBP)_TD-CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP; TD-FC | CC-PVTZ | -3382.2509545; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_optimizations Tribenzosubporphyrin_(TBSubP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1687.15909301; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_optimizations ZnTetrabenzoporphyrin_(TBP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -3382.23136763; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_optimizations Subphthalocyanine_(SubPc)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1735.28627806; 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_optimizations ZnSubporphyrin_(ZnSubP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -2520.61683422; Eh | ||||
1-Feb-2024 | /CAM-B3LYP_optimizations Subporphyrazine_(SubPz)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1274.43883664; 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 | ||||
1-Feb-2024 | /CAM-B3LYP_optimizations Subporphyrin_(SubP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1226.32338777; Eh |
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