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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Tefluthrin_cis_CONF74_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1966.3551717; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF108_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57171625; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF118_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57112856; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF115_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57400290; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF132_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57168085; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF19_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57240201; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF20_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57218924; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF15_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57240102; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF16_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57281109; Eh | |||
 | 29-Jun-2025 | Acrinathrin_CONF11_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2033.57248274; Eh |
Results 381981-381990 of 401714 (Search time: 0.253 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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