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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | SP_Int13 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.2026345; Eh | |||
 | 28-Feb-2024 | SP_Methoxyamine | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -171.0634193; Eh | |||
 | 28-Feb-2024 | SP_AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -132.7984258; Eh | |||
 | 28-Feb-2024 | SP_HOAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -229.1592819; Eh | |||
 | 28-Feb-2024 | SP_OAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -228.6726907; Eh | |||
 | 28-Feb-2024 | SP_TS_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1536.8668905; Eh | |||
 | 28-Feb-2024 | SP_TS_p_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -3773.1890314; Eh | |||
 | 28-Feb-2024 | SP_TS_p_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1659.3341208; Eh | |||
 | 28-Feb-2024 | SP_TS_m_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1255.1009226; Eh | |||
 | 28-Feb-2024 | SP_TS_m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1404.2988938; Eh |
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- 91 C-H activation
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- 90 RM06L