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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Mar-2020/singlet_triplet_mechanism/1ts_h2 1ts_h2Petrus, EnricADF; 2016Transition statePBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/cp/triplet tripletPetrus, EnricADF; 2019Single pointPBETZP-
Login required4-Mar-2020/singlet_triplet_mechanism/cp/singlet singletPetrus, EnricADF; 2019Single pointPBETZP-
thumbnail.jpeg6-Mar-2018AuCl_epo2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2019.90289097; eV
thumbnail.jpeg6-Mar-2018AuCl_din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1996.44425136; eV
thumbnail.jpeg6-Mar-2018Au_rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1989.99244338; eV
thumbnail.jpeg6-Mar-2018AuCl_din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1986.21285521; eV
thumbnail.jpeg6-Mar-2018AuCl_epoFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2015.56841988; eV
thumbnail.jpeg6-Mar-2018AuCl_graFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2008.81196276; eV
thumbnail.jpeg6-Mar-2018Au_rol3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1969.07095282; eV
Results 221-230 of 1546 (Search time: 0.002 seconds).