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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jun-2021/solvent H3O+_n=10Ortuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) GEN-764.510175488; Eh
thumbnail.jpeg30-Jun-2021/solvent H2O_n=10Ortuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) GEN-764.139757805; Eh
thumbnail.jpeg30-Jun-2021/solvent H3O+_n=6Ortuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) GEN-458.830339007; Eh
thumbnail.jpeg30-Jun-2021/solvent THF_n=2Ortuño Maqueda, Manuel AngelGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) 6-31G(D) GEN-464.598695721; Eh
thumbnail.jpeg30-Jun-2021/solvent THFH+_n=1Ortuño Maqueda, Manuel AngelGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) 6-31G(D) GEN-232.621487672; Eh
thumbnail.jpeg30-Jun-2021/solvent THF_n=3_stackedOrtuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) 6-31G(D) GEN-696.901712351; Eh
thumbnail.jpeg30-Jun-2021/solvent THFH+_n=2Ortuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) 6-31G(D) GEN-464.968818287; Eh
thumbnail.jpeg30-Jun-2021/initial_complexes Complex_1_HOrtuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3510.82541863; Eh
thumbnail.jpeg30-Jun-2021/initial_complexes Complex_1_H2Ortuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-3511.26382541; Eh
thumbnail.jpeg30-Jun-2021/solvent THF_n=3_non-stackedOrtuño Maqueda, Manuel AngelGaussian; 09; AS64L-G09RevD.01Geometry optimization MinimumRM066-31G(D,P) 6-31+G(D) 6-31G(D) GEN-696.901272851; Eh
Results 11-20 of 65 (Search time: 0.002 seconds).