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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required9-Sep-2024/Mec_Figure-S10_S2-triplet s2-2-singlet-int1oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XD6-31G(D,P) GEN-1217.94005383; Eh
Login required9-Sep-2024/Mec_Figure-S10_S2-triplet s2-2-ts1nNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUwB97XD6-31G(D,P) GEN-1217.86175039; Eh
Login required9-Sep-2024/Mec_Figure-S10_S2-triplet s2-2-ts1oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUwB97XD6-31G(D,P) GEN-1217.87767244; Eh
Login required9-Sep-2024/Mec_Figure-S10_S2-triplet s2-2-ts2oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUwB97XD6-31G(D,P) GEN-1217.87784590; Eh
Login required9-Sep-2024/Mec_Figure-S9_S8-triplet s8-triplet-INT1oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XD6-31G(D,P) GEN-3606.94058522; Eh
Login required9-Sep-2024/Mec_Figure-S10_S2-triplet s2-2-int1oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XD6-31G(D,P) GEN-1217.88723136; Eh
Login required9-Sep-2024/Mec_Figure-S10_S2-triplet s2-2-int3oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XD6-31G(D,P) GEN-1217.90672177; Eh
Login required9-Sep-2024/Mec_Figure-S9_S8-triplet s8-triplet-TS1oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUwB97XD6-31G(D,P) GEN-3606.90096380; Eh
Login required9-Sep-2024/Mec_Figure-S9_S8-triplet s8-triplet-INT2oNuñez, GonzaloGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUwB97XDGEN-3606.94146329; 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
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