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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_md9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.37692950016; Eh | ||||
20-Feb-2023 | SP1_crystal_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0267509; Eh | ||||
20-Feb-2023 | SP2_crystal_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0089105; Eh | ||||
20-Feb-2023 | SP1_design_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0254414; Eh | ||||
20-Feb-2023 | SP2_design_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0329476; Eh | ||||
20-Feb-2023 | SP1_crystal_md12 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.56076208511996; Eh | ||||
20-Feb-2023 | SP1_crystal_md3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.59683401792; Eh | ||||
20-Feb-2023 | SP1_crystal_md4 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.5607864672; Eh | ||||
21-Feb-2023 | SP1_crystal_md0 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.52869343488; Eh | ||||
20-Feb-2023 | SP1_crystal_md11 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.55850124479997; Eh |
Results 111-120 of 127 (Search time: 0.001 seconds).
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- 52 RCAM-B3LYP
- 52 TD-FC