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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_CONF187_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41583103; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF179_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41590361; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF184_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41592433; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF186_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41587047; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF19_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41089765; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF233_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41318214; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF235_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41343594; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF248_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41252076; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF24_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41302690; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF230_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.41353014; Eh |
Results 383371-383380 of 397850 (Search time: 0.242 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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