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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_CONF43_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.43657005; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF150_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42385296; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF151_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42346455; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF160_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42482589; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF125_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42302921; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF126_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42249814; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF143_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42456640; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF149_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42309931; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF15_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42441747; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF16_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42393061; Eh |
Results 386981-386990 of 397867 (Search time: 0.257 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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