Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/TS_Frozen_FAIL/Frozen2_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1837.91468461; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.09654544; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Frozen_FromTS Frozen_FromTSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.02696966; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Ligand_BasicityAnalysis/Guess_TS_H Guess_TS_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--1646.04672898; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide Free_AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.30234736; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1837.91704141; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Epoxide_Isomerization Epoxide_IsomerizationGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.86751737; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.09532079; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide HydroxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--75.8498961213; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Ligand_BasicityAnalysis/Guess_TS_H/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1646.04678015; Eh
Results 411-420 of 447 (Search time: 0.002 seconds).