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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required9-Sep-2024/Mec_Figure2_S8-F_anion f8-int4Nuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-3706.94702285; Eh
Login required9-Sep-2024/Mec_Figure2_S8-F_anion f8-int3Nuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-819.790792677; Eh
Login required9-Sep-2024/Mec_Figure2_S8-F_anion f8-int2Nuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-819.789237694; Eh
Login required9-Sep-2024/Mec_Figure2_S8-F_anion f8-ts1Nuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P) GEN-3706.86412040; Eh
Login required9-Sep-2024/Sulfure_activation_structures s2_singletNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-796.279781395; Eh
Login required9-Sep-2024/Sulfure_activation_structures s8_triplet-openNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XD6-31G(D,P) GEN-3185.32105550; Eh
Login required9-Sep-2024/Sulfure_activation_structures s8-F_anionNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-3285.29912020; Eh
Login required9-Sep-2024/Sulfure_activation_structures s6_hexaneNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-2389.01715078; Eh
Login required9-Sep-2024/Sulfure_activation_structures s2_tripletNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XD6-31G(D,P) GEN-796.314857856; Eh
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