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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Feb-2023 | SP1_crystal_md7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.5736938304; Eh | |||
![]() | 20-Feb-2023 | SP3_design_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0244312; 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_md8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.56282260992; Eh | |||
![]() | 20-Feb-2023 | SP1_crystal_md2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.548381088; 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 | 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_crystal_md1 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.55294977984; Eh | |||
![]() | 20-Feb-2023 | SP1_crystal_md5 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.56174135232; Eh |
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