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Mar 7, 2025
Sannes, Bendik Støa; Pedersen, Jacob; Høyvik, Ida-Marie, 2025, "Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"", https://doi.org/10.18710/6DX8IK, DataverseNO, V2
This data set is supplementary to the article "Fractional charging of electronically open molecules: An explicit projection operator aproach" (J. Chem. Phys. 162, 094108 (2025). doi: https://doi.org/10.1063/5.0251855). This data set contains the geometry file (.xyz), input (.inp) and output (.out) file, and Python scripts (.py) to reproduce the res... |
Mar 7, 2025 -
Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"
Plain Text - 4.5 KB -
MD5: 68667bf6796964d9e2884f7dcb829f76
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MD5: 0e397328ae5dde72e2a3900dc99a7764
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MS Excel Spreadsheet - 29.2 KB -
MD5: 016db8450265832ed713413e2a25e70d
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MD5: 930cb88d239d760f52bdac584293f2f7
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MS Excel Spreadsheet - 11.2 KB -
MD5: 3fdc620b4acc4d493103a7f596758058
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Comma Separated Values - 956 B -
MD5: bb6c4e20aca0c612ecfb4234f1fd4193
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