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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_10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.59984734527998; Eh | ||||
1-Feb-2023 | Holo2transB_EET_7 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3745768; Eh | ||||
1-Feb-2023 | Holo2transB_EET_8 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3683557; Eh | ||||
1-Feb-2023 | Holo2transB_EET_9 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3805364; Eh | ||||
1-Feb-2023 | Holo2transB_EET_6 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3774641; Eh | ||||
1-Feb-2023 | Holo1_8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.13225788736; Eh | ||||
1-Feb-2023 | Holo2transA_0 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.09376288832; Eh | ||||
1-Feb-2023 | Holo2cis_10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.25391745472; Eh | ||||
1-Feb-2023 | Holo2cis_8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.21051368704; Eh | ||||
1-Feb-2023 | Holo2cis_9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.22880534656; Eh |
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