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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | TS_m_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -3771.67459589; Eh | |||
 | 28-Feb-2024 | TS_m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1657.98320789; Eh | |||
 | 28-Feb-2024 | TS_m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1290.69251235; Eh | |||
 | 28-Feb-2024 | TS_m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1297.67060376; Eh | |||
 | 28-Feb-2024 | SP_m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1170.5537807; Eh | |||
 | 28-Feb-2024 | SP_m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -803.2194978; Eh | |||
 | 28-Feb-2024 | SP_m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -750.2698718; Eh | |||
 | 28-Feb-2024 | SP_m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -810.2117092; Eh | |||
 | 28-Feb-2024 | TS2_sigma_bond_metathesis | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49095308; Eh | |||
 | 28-Feb-2024 | SP_TS2_ox_addition | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.6987107; Eh |
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- 185 C-H activation
- 185 DFT
- 185 Palladium
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- 185 Gaussian
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- 184 RM06L