POMCo4

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-2-6
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegVCo4_S2_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7216.08430785; Eh
thumbnail.jpegPCo4_S0_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7087.46610517; Eh
thumbnail.jpegVCo4_S1_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7216.75887995; Eh
thumbnail.jpegPCo4_S0_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7087.46610518; Eh
thumbnail.jpegVCo4_S1_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7216.75887992; Eh
thumbnail.jpegVCo4_S1prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7217.23402842; Eh
thumbnail.jpegPCo4_S1_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.79384448; Eh
thumbnail.jpegVCo4_TS_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization TSUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7292.49247852; Eh
thumbnail.jpegVCo4_TS_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7292.49247858; Eh
thumbnail.jpegVCo4_S4_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7291.27296159; Eh
thumbnail.jpegVCo4_S4_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7291.27296114; Eh
thumbnail.jpegPCo4_S4_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7161.30688443; Eh
thumbnail.jpegPCo4_S2_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Single point StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.12012813; Eh
thumbnail.jpegVCo4_S3_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7291.89649367; Eh
thumbnail.jpegPCo4_S2_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.12012813; Eh
thumbnail.jpegVCo4_S3_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7291.89649374; Eh
thumbnail.jpegPCo4_S1_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.79384448; Eh
thumbnail.jpegPCo4_S1prime_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7087.26843352; Eh
thumbnail.jpegPCo4_S4_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7161.30688443; Eh
thumbnail.jpegPCo4_TS_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevA.02Geometry optimization StructureUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7162.52404161; Eh
Collection's Items (Sorted by in order): 1 to 20 of 32
RSS Feed RSS Feed RSS Feed