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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Feb-2023 | PT13_low_4 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6453539; Eh | ||||
20-Feb-2023 | PT13_low_1 | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RCAM-B3LYP; TD-FC | 6-31G(D) | -3316.6460697; Eh | ||||
21-Feb-2023 | SP2_design_md5 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.34333163135997; Eh | ||||
21-Feb-2023 | SP2_design_md3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.36338135039998; Eh | ||||
21-Feb-2023 | SP2_design_md4 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.34852612992; Eh | ||||
21-Feb-2023 | SP2_design_md2 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.33004754111997; Eh | ||||
21-Feb-2023 | SP2_design_md10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.38174392511996; Eh | ||||
20-Feb-2023 | SP1_crystal_md1 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -258.55294977984; Eh | ||||
21-Feb-2023 | SP2_design_md12 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.34295251391998; Eh | ||||
21-Feb-2023 | SP2_design_md11 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -213.33718878143998; Eh |
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- 325 RCAM-B3LYP
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