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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | TS4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1429.41054896; Eh | ||||
28-Feb-2024 | TS1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.79440795; Eh | ||||
28-Feb-2024 | SP_substrate_6-membered-ring | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -515.5513486; Eh | ||||
28-Feb-2024 | SP_Int12 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.1928677; Eh | ||||
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 | p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -914.521565751; Eh |
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