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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | p_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -809.331500034; Eh | ||||
28-Feb-2024 | Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79139125; Eh | ||||
28-Feb-2024 | Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79901213; Eh | ||||
28-Feb-2024 | Int1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh | ||||
28-Feb-2024 | HOAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -228.899186437; Eh | ||||
28-Feb-2024 | OAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -228.401044681; Eh |
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- 56 Arynes
- 56 C-H activation
- 56 DFT
- 56 Homogeneous catalysis
- 56 Palladium
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- 56 Gaussian