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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2025 | 36A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3899.68810042; Eh | |||
| 4-Sep-2025 | SCAN_TS_27A_28A_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4238.50954712; Eh | |||
| 4-Sep-2025 | TS_7A_8A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2SVP | -4274.42988880; Eh | |||
| 4-Sep-2025 | 30A_6 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3974.72955281; Eh | |||
| 4-Sep-2025 | 30A_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3974.75484682; Eh | |||
| 4-Sep-2025 | 30A_4 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3974.74085416; Eh | |||
| 4-Sep-2025 | 37A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3900.22970378; Eh | |||
| 4-Sep-2025 | 37A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3900.18674258; Eh | |||
| 4-Sep-2025 | 3C_6 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.99934418; Eh | |||
| 4-Sep-2025 | 37A_5 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -3900.22068778; 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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