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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2022opt_c3_0_4_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c3_0_6_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c4_0_1_inpSwart, MarcelADF; 2019; 304Geometry optimization QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c4_0_3_inpSwart, MarcelADF; 2019; 304Geometry optimization QuildS12g-x PBEcTZ2P-
thumbnail.jpeg30-Jan-2022opt_c4_0_5_inpSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg12-Jun-2019/OPTFREQ A1Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-3674.24208463; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ A1Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2368.78402958; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-3674.29639001; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ A2Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2368.80180085; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A3Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-3674.28198236; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ A3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-4655.28487436; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A3PArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-3674.27944959; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A3PP_ENDOArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-4020.19371920; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A3PP_EXOArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-4020.19788909; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A4Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYPcc-pVDZ-3674.31017353; Eh
thumbnail.jpeg3-Oct-2019/OPTFREQ A4Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-4655.28153198; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A4P_ENDO_AArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-4020.17690076; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A4P_ENDO_BArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-4020.16821017; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A4P_EXO_AArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-4020.18862786; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ A4P_EXO_BArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPcc-pVDZ-4020.18754483; Eh