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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_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1169.64365697; Eh | |||
 | 28-Feb-2024 | p_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -3283.33483870; Eh | |||
 | 28-Feb-2024 | m_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -824.607014722; Eh | |||
 | 28-Feb-2024 | p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -802.352280462; Eh | |||
 | 28-Feb-2024 | m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -749.466190838; Eh | |||
 | 28-Feb-2024 | m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -809.330872855; Eh | |||
 | 28-Feb-2024 | int1_B | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79477722; Eh | |||
 | 28-Feb-2024 | int1_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh | |||
 | 28-Feb-2024 | int1_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.78643906; Eh | |||
 | 28-Feb-2024 | Int5(1-A) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1198.54634109; Eh |
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- 56 Arynes
- 56 C-H activation
- 56 DFT
- 56 Homogeneous catalysis
- 56 Palladium
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- 56 Gaussian