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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2025 | /21 21_COOMe_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -825.7420013; Eh | |||
 | 4-Sep-2025 | /21 21_2COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1015.5130655; Eh | |||
 | 4-Sep-2025 | /21 21_TMA_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -693.6887475; Eh | |||
 | 4-Sep-2025 | /21 21_COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -825.7272972; Eh | |||
 | 4-Sep-2025 | /21 21_TMA_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -693.6699831; Eh | |||
 | 4-Sep-2025 | /21 21_H | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -519.8472212; Eh | |||
 | 4-Sep-2025 | /21 21_PhI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DEF2SVP | -1047.83311933; Eh | |||
 | 2-Sep-2025 | /129 129_2COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1752.6054238; Eh | |||
 | 2-Sep-2025 | /129 129_TMA_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1430.7934964; Eh | |||
 | 2-Sep-2025 | /124 124_2COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -774.233285; Eh |
Results 381171-381180 of 402241 (Search time: 0.228 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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