Browsing by Author Escayola, Silvia

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Showing results 1 to 20 of 20
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Aug-2022C2_t_C7Br7+3_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18284.3770665; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations b3lypEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.2888825; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations blypEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.2881636; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations cam-b3lypEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.2873242; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations m06-2xEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.287748; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Br7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.3687049; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.6945484; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Cl7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-3487.81890588; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7I7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYPSDD 6-311+G(D,P) GEN-345.940770165; Eh
thumbnail.jpeg17-Aug-2022D7h_t_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18285.6835400; Eh
thumbnail.jpeg17-Aug-2022s_C6I6+2_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYPSDD 6-311+G(D,P) GEN-296.158062966; Eh
thumbnail.jpeg17-Aug-2022s_C7Br7+3_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18284.3982333; Eh
thumbnail.jpeg17-Aug-2022s_C7Br7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.3816701; Eh
thumbnail.jpeg17-Aug-2022s_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.7698296; Eh
thumbnail.jpeg17-Aug-2022s_C7Cl7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-3487.82101739; Eh
thumbnail.jpeg17-Aug-2022s_C7F7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-965.424506115; Eh
thumbnail.jpeg17-Aug-2022s_C7H7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-270.620272649; Eh
thumbnail.jpeg17-Aug-2022s_C7I7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYPSDD 6-311+G(D,P) GEN-345.995593145; Eh
thumbnail.jpeg17-Aug-2022t_C7Br7+3__BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18284.3771105; Eh
thumbnail.jpeg17-Aug-2022t_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureUBLYP6-311+G(D,P)-18285.7132542; Eh