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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Apr-2023 | pyraflufen-ethyl_CONF203_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2209.92717013; Eh | |||
 | 20-Feb-2023 | SP3_design_EET | Curti, Mariano | Gaussian; 16; ES64L-G16RevB.01 | Excitation energy transfer | RCAM-B3LYP; TD-FC | 6-31G(D) | -2148.0244312; Eh | |||
 | 25-Apr-2023 | pyraflufen-ethyl_CONF193_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2209.92694814; Eh | |||
 | 25-Apr-2023 | pyraflufen-ethyl_CONF195_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2209.92644807; Eh | |||
 | 26-May-2023 | tefuryltrione_CONF304_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2161.10526670; Eh | |||
 | 22-Sep-2023 | Phorate_CONF382_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55115512; Eh | |||
 | 22-Sep-2023 | Phorate_CONF388_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.55131437; Eh | |||
 | 22-Mar-2023 | /NNP_application/Odes 2855 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 22-Mar-2023 | /NNP_application/Odes 2854 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - | |||
 | 22-Mar-2023 | /NNP_application/Odes 2853 | Lian, Zan | LAMMPS; 29 Sep 2021 - Update 3 | Molecular Dynamics | - | - | - |
Results 297191-297200 of 319346 (Search time: 0.239 seconds).
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Subject
- 2576 Reactivity
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2263 Mass spectrometry
- 2118 Peptides
- 2113 Conformation analysis
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Date issued
- 1 2020