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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Nov-2025 | B12Br11_1-Butene_Alkyl_TS | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | RB3LYP | DEF2TZVPP | -28772.4645393; Eh | |||
 | 25-Nov-2025 | B12Br11_Benzene_CC | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28847.5688007; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF28_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8501403; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF30_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8501409; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF3_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8506783; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF5_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8506785; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF21_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8460348; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF1_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8470495; Eh | |||
 | 29-Jun-2025 | Imiprothrin_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) | -1071.8470495; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF3_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8470498; Eh |
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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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