Kioto Project Collection home page

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-56

No other publication derived

Browse
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 36
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required14-Nov-2017TS4CsC-BMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1289.40034268; Eh
Login required14-Nov-2017tetraBCsMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-657.862031635; Eh
Login required14-Nov-2017PrevMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1015.34203034; Eh
Login required14-Nov-2017Int3Ni_B_CCsMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1289.45037701; Eh
Login required14-Nov-2017TS3B-CMateo, AnnaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLanL2DZ; 6-311G**-1289.39148544; Eh
Login required14-Nov-2017CatMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-631.524752920; Eh
Login required14-Nov-2017pseudoprodMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-174.395483779; Eh
Login required14-Nov-2017ReactMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G**-383.786142203; Eh
Login required14-Nov-2017TS2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1827.39268439; Eh
Login required14-Nov-2017TS41Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1269.54048309; Eh
Login required14-Nov-2017Int3_Ni_B_CMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1269.55460524; Eh
Login required14-Nov-2017Int2-Ni-B2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1269.55678018; Eh
Login required14-Nov-2017TSisoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1269.50469352; Eh
Login required14-Nov-2017TS4CsB-OMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1289.42429991; Eh
Login required14-Nov-2017Int1-NiMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1015.39415308; Eh
Login required14-Nov-2017CsBCO3Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-537.976513351; Eh
Login required14-Nov-2017TS3CsB-CMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1289.41671489; Eh
Login required14-Nov-2017Int3_Ni_B_OCsMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1289.41307918; Eh
Login required14-Nov-2017ProductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-311G**-484.626076741; Eh
Login required14-Nov-2017TS3C-OCsMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1289.40171757; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 36
RSS Feed RSS Feed RSS Feed