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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Sep-2025 | /138 138_COOMe | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1178.5716744; Eh | |||
 | 2-Sep-2025 | /137 137_I | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP DEF2TZVPP | -588.2097221; Eh | |||
 | 2-Sep-2025 | /119 119_tBuI_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1226.8524119; Eh | |||
 | 2-Sep-2025 | /119 119_tBuI_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1226.8132396; Eh | |||
 | 2-Sep-2025 | /119 119_TMA_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -945.6457679; Eh | |||
 | 2-Sep-2025 | /119 119_TMA_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -945.6430005; Eh | |||
 | 2-Sep-2025 | /119 119_tBuI_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1226.8129919; Eh | |||
 | 2-Sep-2025 | /119 119_TMA_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -945.6154276; Eh | |||
 | 2-Sep-2025 | /120 120_TMA_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1467.8602056; Eh | |||
 | 2-Sep-2025 | /119 119_rad | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -771.1505839; Eh |
Results 379821-379830 of 403438 (Search time: 0.212 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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