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 | 44 | 35 |
Downloads | 17 | 15 |
Data volume | 91.0 MB | 80.6 MB |
Unique views | 36 | 29 |
Unique downloads | 12 | 11 |