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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | Methoxyamine | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -170.865905270; Eh | |||
 | 28-Feb-2024 | AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -132.647080965; Eh | |||
 | 28-Feb-2024 | Benzyne | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -230.721424499; Eh | |||
 | 28-Feb-2024 | m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1046.93420410; Eh | |||
 | 28-Feb-2024 | m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1169.64356953; Eh | |||
 | 28-Feb-2024 | m_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -3283.33485542; Eh | |||
 | 28-Feb-2024 | m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -802.353292792; Eh | |||
 | 7-Apr-2024 | Int10_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1101.55243495; Eh |
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- 56 Arynes
- 56 C-H activation
- 56 DFT
- 56 Homogeneous catalysis
- 56 Palladium
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- 56 Gaussian