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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2023 | Holo2transB_1 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -170.01167992895998; Eh | ||||
1-Feb-2023 | Holo2transB_0 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -169.98382172927998; Eh | ||||
1-Feb-2023 | Holo2transB_2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -169.97626886208; Eh | ||||
1-Feb-2023 | Holo2cis_EET_10 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3839741; Eh | ||||
1-Feb-2023 | Holo2cis_EET_9 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.366755; Eh | ||||
1-Feb-2023 | Holo2transB_EET_15 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3645093; Eh | ||||
1-Feb-2023 | Holo2transB_EET_14 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3625913; Eh | ||||
1-Feb-2023 | Holo2transA_EET_1 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3699629; Eh | ||||
1-Feb-2023 | Holo2transA_EET_2 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3750894; Eh | ||||
1-Feb-2023 | Holo2transA_10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.10935291776; Eh |
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