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Showing results 193471 to 193490 of 193707 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required3-Aug-2018rev_Pcatdos Passos Gomes, GabrielGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRM062X--719.226003329; Eh
Login required3-Aug-2018rev_TS_guados Passos Gomes, GabrielGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUM062X--608.119464565; Eh
Login required3-Aug-2018rev_TS_guaMe_2dos Passos Gomes, GabrielGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRM062X--686.704648052; Eh
Login required3-Aug-2018rev_TS_Pcatdos Passos Gomes, GabrielGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUM062X--835.798987518; Eh
Login required3-Aug-2018rev_TS_TBD_dos Passos Gomes, GabrielGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--841.536499015; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RRS-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP--1612.74749856; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_RS-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRB3LYP--1612.75445359; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Single point MinimumRB3LYP--1612.70986788; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RRS-2productVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPM6--0.416802092365; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RS-1reactantVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPM6--0.440898811938; Eh
thumbnail.jpeg19-Nov-2018/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_transition-stateVan der Kamp, Marc; Serapian, StefanoGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPM6--0.369808640463; Eh
Login required3-May-2019Ru-1-O-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.4275147; Eh
Login required3-May-2019Ru-1-O-O-dimer-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-3688.9174071; Eh
Login required3-May-2019Ru-1-O-O-dimer-freqCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-3688.66724697; Eh
Login required3-May-2019Ru-1-O4Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.53889442; Eh
Login required3-May-2019Ru-1-O4-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.6421992; Eh
Login required3-May-2019Ru-1-O5Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1844.32513892; Eh
Login required3-May-2019Ru-1-OH-freq-dispbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1845.17958436; Eh
Login required3-May-2019Ru-1-OH-freq-dispb-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1845.2850064; Eh
Login required3-May-2019Ru-1-OOH-dispersionCraig, MichaelGaussian; 09; EM64L-G09RevA.02Single point StructureUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1920.436875; Eh