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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Feb-2023 | Holo2transA_8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.11283620864; Eh | |||
![]() | 1-Feb-2023 | Holo2transA_7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.11057998976; Eh | |||
![]() | 1-Feb-2023 | Holo2transA_9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.1181374784; Eh | |||
![]() | 1-Feb-2023 | Holo4_9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.55996160895998; Eh | |||
![]() | 1-Feb-2023 | Holo4_6 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.54285606591998; Eh | |||
![]() | 1-Feb-2023 | Holo4_5 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.58205958207998; Eh | |||
![]() | 1-Feb-2023 | Holo4_7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.54514479424; Eh | |||
![]() | 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 |
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- 47 RCAM-B3LYP
- 47 TD-FC