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Showing results 192894 to 192913 of 193707 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Apr-2019H2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31g(d,p)-1.17238365019; Eh
Login required3-May-2019H2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSSh6-31g(d,p)-1.17503497611; Eh
Login required24-Jun-2019H2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-1.16908755242; Eh
thumbnail.jpeg4-Jun-2018H2Artus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-1.16903935556; Eh
Login required24-Jun-2019H2-1atmArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-1.16908755242; Eh
thumbnail.jpeg24-Apr-2019H2OMates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31+g(d,p); 6-31g(d,p)-76.4231761204; Eh
Login required10-Sep-2019H2OBandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-76.14488511; Eh
Login required3-May-2019H2OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSSh6-31g(d,p); 6-31+g(d)-76.4395127217; Eh
thumbnail.jpeg24-Apr-2019H2O2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31+g(d,p); 6-31g(d,p)-151.520405169; Eh
Login required24-Jun-2019HemiaminalArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G** GEN-441.149351664; Eh
thumbnail.jpeg4-Jun-2018Hemiaminal_DMFArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-249.547772242; Eh
thumbnail.jpeg4-Jun-2018Hemiaminal_FArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-401.881982428; Eh
Login required10-Sep-2019HNO3Bandeira, NunoOrca; 4.0.1; RELEASEGeometry optimizationRI-MP2AutoAux; ZORA-def2-TZVP-279.86594076; Eh
Login required24-Jun-2019Hydride_transferArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-1940.40828088; Eh
thumbnail.jpeg14-Jan-2019i1Galvao, TiagoGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X--
thumbnail.jpeg15-Jan-2019i1Galvao, TiagoGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X--
thumbnail.jpeg15-Jan-2019i10Galvao, TiagoGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X--
thumbnail.jpeg15-Jan-2019i100Galvao, TiagoGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X--
thumbnail.jpeg15-Jan-2019i101Galvao, TiagoGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X--
thumbnail.jpeg15-Jan-2019i102Galvao, TiagoGaussian; 09; ES64L-G09RevD.01Single point StructureRM062X--