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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 1apin-Li-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-572.489064972; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 2a2pin-Li-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-983.127174185; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 2a2pin-Li-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-983.103068037; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 33pin-Li-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1393.72072688; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 33pin-Li-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1393.67238370; Eh
thumbnail.jpeg18-Jul-2021Lu3N@C80Moreno Vicente, AntonioADF; 2018Geometry optimizationPBETZP-27.07909494; Eh
Login required28-Jun-2017Lu3N@C80_mixteAbella, LauraADF; 2016Single point MinimumDFTTZP-1459.96163559; eV
Login required28-Jun-2017Lu3N@C80_PHHJ_ori2Abella, LauraADF; 2016Single point MinimumDFTTZP-1459.92251004; eV
Login required28-Jun-2017Lu3N@C80_THJ_ori1Abella, LauraADF; 2016Single point MinimumDFTTZP-1459.80863320; eV
Login required28-Jun-2017Lu3N@C80_THJ_ori2Abella, LauraADF; 2016Single point MinimumDFTTZP-1459.82350679; eV
Login required21-Dec-2020Lu_0Wang, FeiADF; 2016Geometry optimizationOPBETZP-45.58543593; Eh
Login required21-Dec-2020Lu_1_5Wang, FeiADF; 2016Geometry optimizationOPBETZP-46.17942038; Eh
Login required24-Sep-2016MgPd12AgNa3_nowat-optLang, Zhong LingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--23232.4542874; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2505.877805756; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NMes)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-2505.853231765; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-3766.873792517; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NtClPh)] TripletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationU-DFTdef2-TZVP-3766.854550687; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] SingletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationDFTdef2-TZVP-2975.970596016; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cor)(NTs)] TripletAlcover, GerardTURBOMOLE; 6.4Restricted geometry optimizationU-DFTdef2-TZVP-2975.959964426; Eh
thumbnail.jpeg20-Apr-2016/[Mn(Cz)(NMes)] SingletAlcover, GerardTURBOMOLE; 6.4Geometry optimizationDFTdef2-TZVP-2554.039630778; Eh