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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | m_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -824.607014722; Eh | |||
 | 28-Feb-2024 | Int9-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1137.96793684; Eh | |||
 | 28-Feb-2024 | Int9-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1333.15208719; Eh | |||
 | 7-Apr-2024 | Int8_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1234.22739127; Eh | |||
 | 28-Feb-2024 | Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79901213; Eh | |||
 | 28-Feb-2024 | Substrate_6-membered-ring | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -514.990230795; Eh | |||
 | 28-Feb-2024 | Substrate | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -710.181708586; Eh | |||
 | 28-Feb-2024 | AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -132.647080965; 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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Subject
- 56 C-H activation
- 56 DFT
- 56 Homogeneous catalysis
- 56 Palladium
Method
- 56 RM06L