Dataset Open Access
Bao, Jie;
Hermes, Matthew R.;
Scott, Thais R.;
Sand, Andrew M.;
Lindh, Roland;
Gagliardi, Laura;
Truhlar, Donald G.
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All versions | This version | |
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Views | 56 | 10 |
Downloads | 21 | 4 |
Data volume | 100.9 MB | 10.4 MB |
Unique views | 47 | 10 |
Unique downloads | 16 | 3 |