Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-Jul-2019/pm7/propylene_carbonate ts1Garay Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization TS-VSTO-6G ZDO-0.326085461755; Eh
Login required24-Jul-2019/pm7/propylene_carbonate ts2Garay Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization TS-VSTO-6G ZDO-0.360386793601; Eh
Login required24-Jul-2019/pm7/toluene ts1Garay Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization TS-VSTO-6G ZDO-0.298661818926; Eh
Login required24-Jul-2019/pm7/toluene ts2Garay Ruiz, DiegoGaussian; 16; AM64L-G16RevA.03Geometry optimization TS-VSTO-6G ZDO-0.333409097173; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Pyridine_Based TS_H_to_PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.518612373; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Pyridine_Based TS_decomp_PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.512103574; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways TS_tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-655.922351075; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways TS_Water_MonoGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-498.666521093; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways TS_Water_DimerGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-575.120178067; Eh
thumbnail.jpeg18-Feb-2021/Toluene TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.485703479; Eh
Results 1-10 of 205 (Search time: 0.002 seconds).