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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Mar-2024 | SP_m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1048.0885986; Eh | ||||
4-Mar-2024 | SP_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1048.0881648; Eh | ||||
28-Feb-2024 | SP_Int5(1-A) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.7482702; Eh | ||||
28-Feb-2024 | SP_Int7(1-B) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1201.6384608; Eh | ||||
28-Feb-2024 | SP_Ketone_Product | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -770.9801711; Eh | ||||
28-Feb-2024 | SP_Int6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1201.591613; Eh | ||||
28-Feb-2024 | SP_Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1430.8529393; Eh | ||||
28-Feb-2024 | SP_Int8 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1430.8515021; Eh | ||||
28-Feb-2024 | SP_Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.7548975; Eh | ||||
28-Feb-2024 | SP_m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -915.5204235; Eh |
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- 90 Arynes
- 90 C-H activation