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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Feb-2023 | SP2_design_md7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.38522418815998; Eh | ||||
21-Feb-2023 | SP2_design_md8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.40947941759995; Eh | ||||
21-Feb-2023 | SP2_design_md6 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.34586147135997; Eh | ||||
21-Feb-2023 | SP1_crystal_md0 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.52869343488; Eh | ||||
21-Feb-2023 | SP2_design_md9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.37692950016; Eh | ||||
20-Feb-2023 | SP1_crystal_md10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.60679083072; Eh | ||||
20-Feb-2023 | SP1_crystal_md9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.58913406143995; Eh | ||||
20-Feb-2023 | SP1_crystal_md3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.59683401792; Eh | ||||
20-Feb-2023 | SP1_crystal_md7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.5736938304; Eh | ||||
20-Feb-2023 | SP1_crystal_md4 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.5607864672; Eh |
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- 325 RCAM-B3LYP
- 325 TD-FC