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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_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_optimizations Subporphyrin_(SubP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1226.32338777; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_optimizations ZnPorphyrazine_(Pz)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -2831.96567905; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_optimizations ZnPhthalocyanine_(Pc)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -3446.43419557; Eh | |||
 | 1-Feb-2024 | /CAM-B3LYP_optimizations ZnPorphyrin_(P)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -2767.78666617; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-LC-wHPBE | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RLC-wHPBE | CC-PVTZ | -1734.83875195; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-CAM-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -3446.43419557; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-LC-wHPBE | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RLC-wHPBE | CC-PVTZ | -3445.67807914; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-w-B97XD | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97X | CC-PVTZ | -3446.75202211; Eh |
Results 21-30 of 38 (Search time: 0.001 seconds).