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.jpeg24-Feb-2020/PaperStructures/TS TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-559.563968031; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-712.566653188; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-213.845579936; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts W_WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-152.942640477; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-712.5390967; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.630034705; Eh
Login required2-Apr-2020C_singlet_(Cu-N2O2)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPSDD 6-31G** 6-31+G* GEN-2398.99196787; Eh
Login required2-Apr-2020A_singlet_(Cu-NCCH3)Ortuño, ManuelGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPSDD 6-31G** 6-31+G* GEN-2271.97575806; Eh
thumbnail.jpeg7-Jul-2020I2s_bBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G* SDD GENECP-10019.9113432; Eh
thumbnail.jpeg7-Jul-2020HMECP1asBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31G* SDD GENECP-9867.38949994; Eh
Results 4481-4490 of 4523 (Search time: 0.004 seconds).