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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2023 | Holo4_4 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.5529288928; Eh | ||||
1-Feb-2023 | Holo4_8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.59282562496; Eh | ||||
1-Feb-2023 | Holo2transB_EET_3 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3797364; Eh | ||||
1-Feb-2023 | Holo2transB_EET_4 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3797612; Eh | ||||
1-Feb-2023 | Holo2transB_EET_5 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3858887; Eh | ||||
1-Feb-2023 | Holo2transB_EET_2 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3756967; Eh | ||||
1-Feb-2023 | Holo1_6 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.11066875072; Eh | ||||
1-Feb-2023 | Holo1_3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.11464318912; Eh | ||||
1-Feb-2023 | Holo1_0 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.09833938624; Eh | ||||
1-Feb-2023 | Holo4_11 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.57057418815998; Eh |
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