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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-35

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 131
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/wB97xD TS-iso1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-1423.02747531; Eh
Login required18-Apr-2017/wB97xD TS2_without_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-2009.68772396; Eh
Login required18-Apr-2017/wB97xD 1Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-1423.06036328; Eh
Login required18-Apr-2017/wB97xD FluorobenzeneMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--331.465126634; Eh
Login required18-Apr-2017/wB97xD TS-iso1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-961.912128846; Eh
Login required18-Apr-2017/wB97xD 2Int_trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-1616.49341888; Eh
Login required18-Apr-2017/wB97xD TS2_with_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-2316.62325503; Eh
Login required18-Apr-2017/wB97xD TS_form_adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--1055.83565138; Eh
Login required18-Apr-2017/wB97xD NaMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--162.174194676; Eh
Login required18-Apr-2017/wB97xD Int1_1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-961.914571172; Eh
Login required18-Apr-2017/wB97xD TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-1855.51647499; Eh
Login required18-Apr-2017/wB97xD TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-961.844047666; Eh
Login required18-Apr-2017/wB97xD TS2_adduct_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-2017.78088217; Eh
Login required18-Apr-2017/wB97xD Int1_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-961.917007379; Eh
Login required18-Apr-2017/wB97xD Int2_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-1155.32266478; Eh
Login required18-Apr-2017/wB97xD Int2_1monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-1155.31795408; Eh
Login required18-Apr-2017/wB97xD B2nep2Mateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--586.616132879; Eh
Login required18-Apr-2017/wB97xD BnepBenzeneMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--524.948316906; Eh
Login required18-Apr-2017/wB97xD BnepOPhMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--600.210933012; Eh
Login required18-Apr-2017/wB97xD TS2_without_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDLanL2DZ; 6-311G**-1548.54463487; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 131
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