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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Oct-2023opt_sc-feii_2_5_1247264_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_sc_0_1_2219697_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_sc_2_3_2219330_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_sc_2_5_2219331_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_styrene_0_1_2220271_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_styreneO_0_1_1246741_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_t-stilbene_0_1_2219706_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_t-stilbeneO_0_1_2219707_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_thio_0_1_2219704_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg20-Oct-2023opt_thioO_0_1_2219705_outSwart, MarcelADF; 2019; 304Single point Quild4. 2. 1TZ2P-
thumbnail.jpeg10-Apr-2024opt_wMartins, FredericoOrca; 5.0.4; RELEASEGeometry optimizationDFTdef2-TZVP-2442.83969152; Eh
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