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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_CONF223_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41612759; Eh | |||
 | 29-Jun-2025 | Allethrin_CONF239_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41650975; Eh | |||
 | 29-Jun-2025 | Allethrin_CONF260_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41721824; Eh | |||
 | 29-Jun-2025 | Allethrin_CONF261_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41600553; Eh | |||
 | 29-Jun-2025 | Allethrin_CONF236_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41649742; Eh | |||
 | 29-Jun-2025 | Allethrin_CONF270_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41736892; Eh | |||
 | 29-Jun-2025 | Allethrin_CONF26_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41830631; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF157_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.41260920; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF182_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.41250804; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF150_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.41139884; Eh |
Results 386921-386930 of 397850 (Search time: 0.269 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
- 3145 Homogeneous catalysis
- 3047 boron
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