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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Resmethrin_RS_CONF4_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1080.0586143; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF64_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58821075; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF66_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58501395; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF67_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58691744; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF72_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58788666; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF77_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58722269; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF78_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58718823; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF76_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58442115; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF8_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58862419; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF81_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.58558531; Eh |
Results 386891-386900 of 397850 (Search time: 0.227 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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