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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Feb-2023 | Holo2cis_3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.23300719168; Eh | ||||
1-Feb-2023 | Holo2transA_1 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.09808409407998; Eh | ||||
1-Feb-2023 | Holo2transA_2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.07012326656; Eh | ||||
1-Feb-2023 | Holo2transB_9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -170.01667140288; Eh | ||||
1-Feb-2023 | Holo2transB_7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -169.96982800895998; Eh | ||||
1-Feb-2023 | Holo2transB_8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -170.0020743456; Eh | ||||
1-Feb-2023 | Holo2cis_EET_4 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.366611; Eh | ||||
1-Feb-2023 | Holo2cis_EET_2 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3690927; Eh | ||||
1-Feb-2023 | Holo2cis_EET_3 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3612715; Eh | ||||
1-Feb-2023 | Holo2cis_EET_15 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3756647; Eh |
Results 41-50 of 99 (Search time: 0.001 seconds).