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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_8 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -170.0020743456; Eh | ||||
1-Feb-2023 | Holo2cis_1 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.21369690304; Eh | ||||
1-Feb-2023 | Holo2cis_2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -173.20290902784; Eh | ||||
1-Feb-2023 | Holo2transA_4 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.068693648; Eh | ||||
1-Feb-2023 | Holo2transA_5 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.08673431552; Eh | ||||
1-Feb-2023 | Holo2transA_3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.08374631552; Eh | ||||
1-Feb-2023 | Holo2transA_6 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -163.12994637312; Eh | ||||
1-Feb-2023 | Holo2transB_11 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -170.00058815423998; Eh | ||||
1-Feb-2023 | Holo2transB_10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -170.02471653312; Eh | ||||
1-Feb-2023 | Holo4_2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -176.55473236991998; Eh |
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