Browsing by Author Castro, Abril C.

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Showing results 21 to 37 of 37 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Aug-20212aCastro, Abril C.ADF; Geometry optimizationPBETZ2P-7.77264949; Eh
thumbnail.jpeg2-Aug-20212a_aqCastro, Abril C.ADF; Geometry optimizationPBETZ2P-8.01487933; Eh
thumbnail.jpeg2-Aug-20212a_aq_CB7Castro, Abril C.ADF; 2019Geometry optimizationPBETZ2P-40.12624262; Eh
thumbnail.jpeg2-Aug-20212a_aq_CB7_NMRCastro, Abril C.ADF; 2017Single point NMR--
thumbnail.jpeg2-Aug-20212a_aq_NMRCastro, Abril C.ADF; 2017Single point NMR--
thumbnail.jpeg2-Aug-20212a_CB7Castro, Abril C.ADF; 2019Geometry optimizationPBETZ2P-39.87651901; Eh
thumbnail.jpeg2-Aug-20212a_CB7_NMRCastro, Abril C.ADF; 2017Single point NMR--
thumbnail.jpeg2-Aug-20212a_NMRCastro, Abril C.ADF; 2017Single point NMR--
Login required15-Nov-20223F-m(solid)_2cCastro, Abril C.ADF; 2019Single point NMRPBETZ2P-
Login required15-Nov-20223F-m(solv)_2cCastro, Abril C.ADF; 2019Single point NMRPBETZ2P-
Login required15-Nov-20223F-m(solv)_OPTCastro, Abril C.Gaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; RPBEPBEGENECP-2155.515862; Eh
Login required15-Nov-20223F_GIPAWCastro, Abril C.QuantumEspresso; 7.0Single pointPBEPAW-55536.730146; eV
Login required15-Nov-2022CFCl3(solv)_OPTCastro, Abril C.Gaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBEGEN-1518.06902302; Eh
Login required15-Nov-2022CFCl3_2cCastro, Abril C.ADF; 2019Single point NMRPBETZ2P-
Login required15-Nov-2022CFCl3_GIPAWCastro, Abril C.QuantumEspresso; 7.0Single pointPBEPAW-4297.421791; eV
Login required15-Nov-2022CFCl3_NRCastro, Abril C.Gaussian; 16; ES64L-G16RevC.01Single point StructureRPBEPBE; RPBE1PBEGEN-1518.068577; Eh
Login required15-Nov-2022NiF(PH3)2H_2cCastro, Abril C.ADF; 2019Single point NMRPBETZ2P-