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output.zip from A DFT investigation of the blue bottle experiment: <i>E</i>°<sub>halfcell</sub> analysis of autoxidation catalysed by redox indicators
output.zip from A DFT investigation of the blue bottle experiment: <i>E</i>°<sub>halfcell</sub> analysis of autoxidation catalysed by redox indicators
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The Royal Society Figshare
2017-11-08 更新
2026-04-17 收录
量子化学催化计算
自氧化反应机理
数据链接:
https://rs.figshare.com/articles/dataset/output_zip_from_A_DFT_investigation_of_the_blue_bottle_experiment_i_E_i_sub_halfcell_sub_analysis_of_autoxidation_catalysed_by_redox_indicators/5558506/1
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资源简介:
All Q-CHEM output files
应用场景:
提供机构:
Taweetham Limpanuparb; Pakpong Roongruangsree; Cherprang Areekul
创建时间:
2017-11-01
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output.zip from A DFT investigation of the blue bottle experiment: E ° halfcell analysis of autoxidation catalysed by redox indicators
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All Q-Chem output files and optimised geometries from Correction to ‘A DFT investigation of the blue bottle experiment: E ° halfcell analysis of autoxidation catalysed by redox indicators’
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Detailed worksheet for energies and graphs from Correction to ‘A DFT investigation of the blue bottle experiment: E ° halfcell analysis of autoxidation catalysed by redox indicators’
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calculations.xlsx from A DFT investigation of the blue bottle experiment: E ° halfcell analysis of autoxidation catalysed by redox indicators
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Energies of all structures and reactions and graphs
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omp2.txt from A DFT investigation of the blue bottle experiment: E ° halfcell analysis of autoxidation catalysed by redox indicators
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Optimised geometries at MP2/cc-pVDZ
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