Browsing by Author Escayola, Silvia
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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 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 | /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 ZnTetrabenzoporphyrin_(TBP)_CAM-B3LYP_cc-pvtz | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -3382.23136763; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations b3lyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2888825; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations blyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2881636; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations cam-b3lyp | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.2873242; Eh | |||
 | 17-Aug-2022 | /CCSD(T)_single_point_calculations m06-2x | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCCSD | 6-311+G(D,P) | -18273.287748; Eh | |||
 | 17-Aug-2022 | D7h_s_C7Br7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.3687049; Eh | |||
 | 17-Aug-2022 | D7h_s_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -18285.6945484; Eh | |||
 | 17-Aug-2022 | D7h_s_C7Cl7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | 6-311+G(D,P) | -3487.81890588; Eh | |||
 | 17-Aug-2022 | D7h_s_C7I7+_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBLYP | SDD 6-311+G(D,P) GEN | -345.940770165; Eh | |||
 | 17-Aug-2022 | D7h_t_C7Br7-_BLYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBLYP | 6-311+G(D,P) | -18285.6835400; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -3447.24590499; 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-M06-2X | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | CC-PVTZ | -3446.56681504; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark Pc-TPSSH | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RTPSSh | CC-PVTZ | -3447.30843097; 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 | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -1735.95934345; Eh | |||
 | 1-Feb-2024 | /Geometry_benchmark SubPc-CAM-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP | CC-PVTZ | -1735.28627756; Eh |