1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Feb-2023H3PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-25.38089820; Eh
thumbnail.jpeg22-Feb-2023HPV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.96123699; Eh
thumbnail.jpeg22-Feb-2023PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.23927949; Eh
thumbnail.jpeg22-Feb-2023PV14_(freq)Masip, AlbertADF; 2019; 306FrequenciesPBE0 == Not Default ==TZ2P-
Login required6-Feb-2024Th@C2(14)Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-34.38952502; Eh
Login required6-Feb-2024Th@C3(18)Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-34.38307332; Eh
Login required26-Sep-2024U2_in_UN@C2(13)-C84_SYMRosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-34.21343461; Eh
Login required26-Sep-2024U2_in_UN@C2(13)-C84_NOSYMRosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-34.21621869; Eh
Login required5-Dec-2024USUM_UN@C2(13)-C84Rosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-34.19553503; Eh
Login required5-Dec-2024U5_UN@C2(13)-C84Rosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-34.19719908; Eh
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