Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-27

This dataset derived results are published in:

Manuscript title: Photochromism and Dual-Color Fluorescence in a Polyoxometalate–Benzospiropyran Molecular Switch

Journal: Angew. Chem. Int. Ed.

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg_2constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.90247784; Eh
thumbnail.jpeg_2constrained_Optimization_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.56491192; Eh
thumbnail.jpeg_1constrained_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.89840410; Eh
thumbnail.jpeg_1constrained_OptimizationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.56047682; Eh
thumbnail.jpeg_1_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.94098020; Eh
thumbnail.jpeg_1_StabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1568.60524371; Eh
thumbnail.jpeg_2_StabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1568.60879801; Eh
thumbnail.jpeg_2_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.60879801; Eh
thumbnail.jpeg_1_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1568.60524371; Eh
thumbnail.jpeg_1-2_transition_state_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--1568.60218870; Eh
thumbnail.jpeg_2_TD-DFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1568.94461256; Eh
thumbnail.jpeg_1-2_transition_state_Optimization_and_Frequencies_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---1568.60225803; Eh
thumbnail.jpeg_2_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1568.94461256; Eh
thumbnail.jpeg_2constrained_Optimization_part1Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point Structure---1568.56424951; Eh
thumbnail.jpeg_1_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1298.49164836; Eh
thumbnail.jpeg_2_StabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1298.49825930; Eh
thumbnail.jpeg_2_Optimization_and_FrequenciesSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1298.49825930; Eh
thumbnail.jpeg_1_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--1298.49164834; Eh
thumbnail.jpeg_1_Optimization_and_Frequencies_part2Serapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBE1PBE--1298.49164834; Eh
thumbnail.jpeg_2_TD-DFTSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE; TD-FC--1298.77397156; Eh
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