chemcomm

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-8-1
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/mechanism/path_A A_INT_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.40185837; Eh
thumbnail.jpeg/mechanism/path_A A_PAC_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.36482932; Eh
thumbnail.jpeg/mechanism/path_A A_PROD_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.41136852; Eh
thumbnail.jpeg/mechanism/path_B B_INT_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.40041257; Eh
thumbnail.jpeg/mechanism/path_B B_PAC_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.35898124; Eh
thumbnail.jpeg/mechanism/path_B B_PROD_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.40591146; Eh
thumbnail.jpeg/mechanism/path_B B_TS1_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.35046170; Eh
thumbnail.jpeg/mechanism/path_B B_TS2_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.40003519; Eh
thumbnail.jpeg/mechanism/path_C C_TS1_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.35227600; Eh
thumbnail.jpeg/mechanism/path_C C_TS2_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.38701002; Eh
thumbnail.jpeg/mechanism/path_C C_PAC_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.35607996; Eh
thumbnail.jpeg/mechanism/path_C C_PROD_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.39129459; Eh
thumbnail.jpeg/mechanism/path_C C_INT_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---2023.38748084; Eh
thumbnail.jpeg/mechanism/Iminium iminium_rot3_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Geometry optimization MinimumRM062X---1391.98563504; Eh
thumbnail.jpeg/mechanism/Iminium iminium_rot1_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Geometry optimization MinimumRM062X---1391.99054423; Eh
thumbnail.jpeg/mechanism/Iminium iminium_rot2_comMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Geometry optimization MinimumRM062X---1391.98804892; Eh
thumbnail.jpeg/deprotonated/1j ketimine_1j_eMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Geometry optimization MinimumRM062X---745.607485632; Eh
thumbnail.jpeg/deprotonated/1j ketimine_1j_dMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Geometry optimization MinimumRM062X---745.674123869; Eh
thumbnail.jpeg/deprotonated/1j ketimine_1j_cMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Geometry optimization MinimumRM062X---745.662833096; Eh
thumbnail.jpeg/deprotonated/1j ketimine_1j_bMartin Somer, AnaGaussian; 09; EM64L-G09RevE.01Single point StructureRM062X---
Collection's Items (Sorted by in order): 1 to 20 of 83
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