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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 2a2pin-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-953.476396803; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 1aPhF-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1611.77350145; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 33dan-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1691.16494851; Eh
thumbnail.jpeg10-Mar-2021/NEUTRAL 2c2dan-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1310.68445970; Eh
thumbnail.jpeg28-Dec-2020Zr(OOH)(OO)-diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2043.99630787; Eh
thumbnail.jpeg28-Dec-2020Zr-hydroxo-H2O2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.89604460; Eh
thumbnail.jpeg28-Dec-2020Zr(OH)(OH2)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPGENECP-1893.76785259; Eh
thumbnail.jpeg28-Dec-2020Zr(OH)(OOH)_conformer2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88319670; Eh
thumbnail.jpeg28-Dec-2020Zr(OH)(OOH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88681940; Eh
thumbnail.jpeg28-Dec-2020Zr-triaqua_(AHprima)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1970.67191421; Eh
Results 191-200 of 216 (Search time: 0.001 seconds).