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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Allethrin_RR_CONF41_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.43657622; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF170_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42489415; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF176_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42476864; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF182_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42455129; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF189_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42282482; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF164_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42436477; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF185_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42295158; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF18_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42415115; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF19_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42447295; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF2_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42594499; Eh |
Results 382071-382080 of 401714 (Search time: 0.245 seconds).
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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