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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-May-2025 | /99 99_OMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -601.427838; Eh | |||
| 22-May-2025 | /99 99_OMe | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -601.4526436; Eh | |||
| 22-May-2025 | /99 99_I | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -706.1756851; Eh | |||
| 22-May-2025 | /99 99_H | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -408.9387505; Eh | |||
| 22-May-2025 | /99 99_NBO | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2TZVPP | -408.3049057; Eh | |||
| 22-May-2025 | /Reactants 2COOMe_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -495.6417553; Eh | |||
| 22-May-2025 | /Reactants tBuI_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -157.8057076; Eh | |||
| 22-May-2025 | /Reactants 2COOMe_H | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -496.3062063; Eh | |||
| 22-May-2025 | /Reactants PhI_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -231.5573072; Eh | |||
| 22-May-2025 | /Reactants tBuI | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -455.65663; 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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