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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/weak_field moved_-0_824Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5275268520; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/weak_field moved_-0_971Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5260635291; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-0_0882Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5332694692; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-0_235Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5319237131; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_0_353Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5253241839; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-1_85Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5177515696; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-1_56Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5189601150; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/gibbs_free_energy single_bipyridineBro-Jørgensen, William-Geometry optimization MinimumDFTdef2-TZVPPD-495.3556952301; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/strong_field moved_-0_382Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5415693782; Eh
thumbnail.jpeg13-Aug-2025/dft_calculations/electrostatic_field/weak_field moved_-0_0882Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5360872742; Eh
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