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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2025 | 34A_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3899.08560255; Eh | |||
| 4-Sep-2025 | SCAN_TS_27A_28A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | - | DEF2SVP | -4238.51922915; Eh | |||
| 4-Sep-2025 | TS_32A_33J_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3898.86226421; Eh | |||
| 4-Sep-2025 | TS_32A_33J_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3898.87480466; Eh | |||
| 4-Sep-2025 | 0_Cl_6 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4280.54200565; Eh | |||
| 4-Sep-2025 | 33J_5 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3898.92772472; Eh | |||
| 4-Sep-2025 | 33J_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3898.94325672; Eh | |||
| 4-Sep-2025 | 33J_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3898.96647347; Eh | |||
| 4-Sep-2025 | 3D_6 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.97740744; Eh | |||
| 4-Sep-2025 | 3D_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3820.99007369; 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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