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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_Cyclohexene_Alkyl_CC | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28849.9594796; Eh | |||
 | 25-Nov-2025 | B12I11_Toluene_Alkyl_CA2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3846.66642851; Eh | |||
 | 25-Nov-2025 | B12I11_Toluene_Aryl_CA1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3846.66189443; Eh | |||
 | 25-Nov-2025 | B12Br11_Cyclohexene_DB_CC | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28849.9838109; Eh | |||
 | 25-Nov-2025 | B12Br11_Toluene_Aryl_CC | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28886.9130946; Eh | |||
 | 25-Nov-2025 | B12Br11_Benzene_CA1 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28847.5520312; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF37_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8230003; Eh | |||
 | 29-Jun-2025 | Imiprothrin_RS_CONF30_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1071.8229992; Eh | |||
 | 25-Nov-2025 | B12Br11_2-Methylbutane_Ctert_CA2 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28813.0405553; Eh | |||
 | 25-Nov-2025 | B12Br11_1-Butene_DB_CA2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28772.4942165; 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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