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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_EET_7 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3635399; Eh | ||||
1-Feb-2023 | Holo2transA_EET_9 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3720395; Eh | ||||
1-Feb-2023 | Holo2transA_EET_10 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3736807; Eh | ||||
1-Feb-2023 | Holo2transA_EET_13 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3717401; Eh | ||||
1-Feb-2023 | Holo2transA_EET_8 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3654766; Eh | ||||
1-Feb-2023 | Holo2transA_EET_12 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.3607072; Eh | ||||
1-Feb-2023 | Holo2transA_EET_11 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -4315.369724; Eh | ||||
14-Feb-2023 | alpha2_parallel-antiparallel_md3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.47093913024; Eh | ||||
14-Feb-2023 | alpha4_antiparallel_2chroms_md1 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -175.89564283584; Eh | ||||
14-Feb-2023 | alpha4_antiparallel_2chroms_md2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -175.85087032512; Eh |
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- 607 RCAM-B3LYP
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