1. Institute of Chemical Research of Catalonia
  2. Echavarren Research Group

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-339

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 4232
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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024ACN_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-132.8103809; Eh
Login required26-Aug-2024ACN_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-132.8027669; Eh
Login required26-Aug-2024ACN_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-132.8095578; Eh
Login required26-Aug-2024ACN_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-132.7979734; Eh
Login required26-Aug-2024ACN_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-132.760367691; Eh
Login required26-Aug-2024ACN_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-132.725481481; Eh
Login required26-Aug-2024acoow2_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-382.1433308; Eh
Login required26-Aug-2024acoow2_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-381.864001309; Eh
Login required26-Aug-2024azido2_w5_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1435.4268504; Eh
Login required26-Aug-2024azido2_w5_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1435.3209397; Eh
Login required26-Aug-2024azido2_w5_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1435.03127514; Eh
Login required26-Aug-2024azido2_w6_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1511.9034184; Eh
Login required26-Aug-2024azido2_w6_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1511.7930175; Eh
Login required26-Aug-2024azido2_w6_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-1511.47178836; Eh
Login required26-Aug-2024azido_HLT_6311Gdp_m062xGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRM062X6-311G(D,P)-526.2586553; Eh
Login required26-Aug-2024azido_HLT_b3lyp_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-526.4817674; Eh
Login required26-Aug-2024azido_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-526.5122267; Eh
Login required26-Aug-2024azido_HLT_b3lyp_6311Gdp_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-526.4817674; Eh
Login required26-Aug-2024azido_HLT_b3lyp_gd3bj_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-526.5122267; Eh
Login required26-Aug-2024azido_HLT_m062x_ccpvtzGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XCC-PVTZ-526.3227176; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 4232
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