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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-558.729441752; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-558.796653857; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe IminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-482.428607070; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe BenzanaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-345.208859468; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-711.507537035; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-76.3575579942; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2NWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-848.717458367; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-635.123110708; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31+G(D,P)-213.572593312; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/pbe1pbe TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31+G(D,P)-772.334853778; Eh
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