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.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS5Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP6-311+G(D,P)-1569.5962458; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_A1Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP6-311+G(D,P)-1265.2805399; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_CSoysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP6-311+G(D,P)-1265.29153435; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_BSoysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP6-311+G(D,P)-1265.26857300; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) intermediate_DSoysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP6-311+G(D,P)-1569.70790088; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) TS5Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP6-311+G(D,P)-1569.59773068; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) TS1Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP6-311+G(D,P)-1341.72211732; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) TS2Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP6-311+G(D,P)-1265.23915135; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) TS4Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP6-311+G(D,P)-1265.25437108; Eh
thumbnail.jpeg15-Jul-2022/Water/B3LYP-D3(BJ)_6311+G(d,p) TS3Soysal, Esra NurGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRB3LYP6-311+G(D,P)-1265.26069254; Eh
Results 1-10 of 22 (Search time: 0.001 seconds).