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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Feb-2023 | beta4_parallel-antiparallel_md7 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.73528103616; Eh | ||||
14-Feb-2023 | beta4_parallel-antiparallel_md9 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.710595216; Eh | ||||
14-Feb-2023 | beta4_parallel-antiparallel_md6 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.689149344; Eh | ||||
14-Feb-2023 | beta2_parallel-antiparallel_md0 | Curti, Mariano | Amber; 20 | Molecular Dynamics | - | - | -171.59532152256; Eh | ||||
14-Feb-2023 | beta2_parallel-antiparallel_md2 | Curti, Mariano | Amber; 20 | Molecular Dynamics | - | - | -171.62229336192; Eh | ||||
14-Feb-2023 | beta2_parallel-antiparallel_md1 | Curti, Mariano | Amber; 20 | Molecular Dynamics | - | - | -171.63008590656; Eh | ||||
14-Feb-2023 | omega2_parallel-antiparallel_md5 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.13718622335998; Eh | ||||
14-Feb-2023 | omega2_parallel-antiparallel_md11 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.11308063296; Eh | ||||
14-Feb-2023 | omega2_parallel-antiparallel_md3 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.11890125696; Eh | ||||
14-Feb-2023 | omega2_parallel-antiparallel_md10 | Curti, Mariano | Amber; 18 | Molecular Dynamics | - | - | -171.130106496; Eh |
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- 8 RCAM-B3LYP
- 8 TD-FC