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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_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1535.27394047; 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_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -3771.67459589; 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_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -810.2117092; Eh | |||
 | 28-Feb-2024 | TS2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.77735789; Eh | |||
 | 28-Feb-2024 | int2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.80148043; 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_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.78643906; Eh |
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- 184 Arynes
- 184 C-H activation
- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
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- 184 Gaussian
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