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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_RS_CONF253_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41266625; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF254_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41270998; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF29_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41198086; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF5_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41246977; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF94_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41582816; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF89_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41430594; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF92_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41499171; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF118_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40600343; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF128_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40564860; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF137_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40645781; Eh |
Results 382641-382650 of 397899 (Search time: 0.264 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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