1. University of Copenhagen

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Aug-2025/dft_calculations/gibbs_free_energy BSSE_bipyridinesBro-Jørgensen, William-Single pointDFT--990.7245971772; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/strong_field moved_-1_56Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5307746087; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-0_0882Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5332694692; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-0_824Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5246329770; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-0_971Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5231565422; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/weak_field moved_-2_0Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5202752921; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-1_85Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5177515696; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_-1_71Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5183006304; Eh
Login required13-Aug-2025/dft_calculations/electrostatic_field/no_field moved_0_206Bro-Jørgensen, William-Single pointDFTdef2-SVP-989.5312975686; Eh
Login required13-Aug-2025/dft_calculations/m062x single-bpyBro-Jørgensen, William-Geometry optimization MinimumDFTdef2-TZVPPD-495.3556952349; Eh
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