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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt TS2prime_antiLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-3100.21615799; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt TS2doubleprime_antiLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-3100.20379120; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt TS2prime_synLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-3100.21293299; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt D_syn_to_Ddoubleprime_synLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-3100.21327311; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt TS2doubleprime_ZLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-3100.21508525; Eh
thumbnail.jpeg4-Jan-2022/protodemetalation/opt TS3_synLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) 6-31+G(D) LANL2DZ GENECP-3927.38396991; Eh
thumbnail.jpeg4-Jan-2022/protodemetalation/opt TS3_antiLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) 6-31+G(D) LANL2DZ GENECP-3927.36319653; Eh
thumbnail.jpeg4-Jan-2022/Isomerization/opt TS1_isoLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-2754.59110414; Eh
thumbnail.jpeg4-Jan-2022/Isomerization/opt TS1Limburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-2754.59595731; Eh
thumbnail.jpeg4-Jan-2022/C-C_bond_formation/opt TS2_ZLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYP6-31G(D) LANL2DZ GENECP-3100.21737123; Eh
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